2-Pentenenitrile

PubChem CID: 5364360

Connections displayed (default: 10).

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Compound Synonyms	2-PENTENENITRILE, 13284-42-9, (E)-Pent-2-enenitrile, 26294-98-4, 2-Pentenenitrile, (2E)-, 2-Pentenenitrile, (E)-, (E)-2-Pentenenitrile, 1VA047EULA, (2E)-2-Pentenenitrile, CCRIS 6089, EINECS 236-297-0, UNII-1VA047EULA, TRANS-2-PENTENENITRILE, EINECS 247-593-4, 2 - Pentenenitrile, trans-pent-2-enenitrile, 1-Buten-1-yl Cyanide, (2E)-pent-2-enenitrile, (2E)-2-Pentenenitrile #, TRANS-1-BUTENYL CYANIDE, CHEMBL2138413, 2-PENTENENITRILE, TRANS-, AKOS000121304, NCGC00090845-01, NCGC00090845-02, FP178974, 2-Pentenenitrile, technical, ~70% (GC), NS00084668, P0870, EN300-19303, Q27252950
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Np Classifier Class	Fatty alcohols, Hydrocarbons
Deep Smiles	CC/C=C/C#N
Heavy Atom Count	6.0
Classyfire Class	Organonitrogen compounds
Classyfire Subclass	Organic cyanides
Isotope Atom Count	0.0
Molecular Complexity	83.4
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Uniprot Id	P51449
Iupac Name	(E)-pent-2-enenitrile
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Organic nitrogen compounds
Xlogp	1.2
Gsk 4 400 Rule	True
Molecular Formula	C5H7N
Prediction Swissadme	0.0
Inchi Key	ISBHMJZRKAFTGE-ONEGZZNKSA-N
Silicos It Class	Soluble
Fcsp3	0.4
Logs	-1.201
Rotatable Bond Count	1.0
Logd	0.927
Synonyms	2-pentanonitrile, 2-pentene nitrile
Esol Class	Very soluble
Functional Groups	C/C=C/C#N
Compound Name	2-Pentenenitrile
Prediction Hob Swissadme	0.0
Exact Mass	81.0578
Formal Charge	0.0
Monoisotopic Mass	81.0578
Hydrogen Bond Acceptor Count	1.0
Molecular Weight	81.12
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	1.0
Lipinski Rule Of 5	True
Esol	-1.0581316
Inchi	InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3+
Smiles	CC/C=C/C#N
Nring	0.0
Np Classifier Biosynthetic Pathway	Fatty acids
Defined Bond Stereocenter Count	1.0
Egan Rule	True
Np Classifier Superclass	Fatty acyls

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50. Outgoing r'ship FOUND_IN to/from Isatis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700377
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80. Outgoing r'ship FOUND_IN to/from Saururus Chinensis (Plant) Rel Props:Reference:
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84. Outgoing r'ship FOUND_IN to/from Simmondsia Chinensis (Plant) Rel Props:Reference:
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86. Outgoing r'ship FOUND_IN to/from Solidago Chinensis (Plant) Rel Props:Reference:
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88. Outgoing r'ship FOUND_IN to/from Stachys Chinensis (Plant) Rel Props:Reference:
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91. Outgoing r'ship FOUND_IN to/from Swertia Chinensis (Plant) Rel Props:Reference:
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101. Outgoing r'ship FOUND_IN to/from Tupistra Chinensis (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Wedelia Chinensis (Plant) Rel Props:Reference:

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2-Pentenenitrile

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Phytochemical Properties

Associated Connections 102

Plant Connections 102