2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile

C19H21N3O — CID 71896666

IUPAC2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile
SMILESCC(C)=CC1C(C(=O)C(C#N)c2nc3ccccc3[nH]2)C1(C)C
InChIInChI=1S/C19H21N3O/c1-11(2)9-13-16(19(13,3)4)17(23)12(10-20)18-21-14-7-5-6-8-15(14)22-18/h5-9,12-13,16H,1-4H3,(H,21,22)
InChIKeySNPJVTNWNZILAZ-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.98
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile

2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile (PubChem CID 71896666) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile
PubChem CID71896666
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile
SMILESCC(C)=CC1C(C(=O)C(C#N)c2nc3ccccc3[nH]2)C1(C)C
InChIInChI=1S/C19H21N3O/c1-11(2)9-13-16(19(13,3)4)17(23)12(10-20)18-21-14-7-5-6-8-15(14)22-18/h5-9,12-13,16H,1-4H3,(H,21,22)
InChIKeySNPJVTNWNZILAZ-UHFFFAOYSA-N
XLogP3.98
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile
CID 137021679
2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile
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(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
(2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile
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2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
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(2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile
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(2R)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
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2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile
CID 23963467
2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile
CID 86977594
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-N-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile (CID 71896666) is 2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile is CC(C)=CC1C(C(=O)C(C#N)c2nc3ccccc3[nH]2)C1(C)C.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile?
The InChIKey is SNPJVTNWNZILAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-11(2)9-13-16(19(13,3)4)17(23)12(10-20)18-21-14-7-5-6-8-15(14)22-18/h5-9,12-13,16H,1-4H3,(H,21,22).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile?
2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile has a molecular weight of 307.40 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile is sourced from PubChem (CID 71896666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).