(2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile

C17H17N3O — CID 98785892

IUPAC(2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile
SMILESN#C[C@@H](C(=O)[C@H]1C[C@H]2CC[C@H]1C2)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H17N3O/c18-9-13(16(21)12-8-10-5-6-11(12)7-10)17-19-14-3-1-2-4-15(14)20-17/h1-4,10-13H,5-8H2,(H,19,20)/t10-,11-,12-,13-/m0/s1
InChIKeyOPHDHGKWNITORT-CYDGBPFRSA-N
MW279.34 g/mol
LogP3.18
Rot. Bonds3

About (2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile

(2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile (PubChem CID 98785892) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is (2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile
PubChem CID98785892
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name(2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile
SMILESN#C[C@@H](C(=O)[C@H]1C[C@H]2CC[C@H]1C2)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H17N3O/c18-9-13(16(21)12-8-10-5-6-11(12)7-10)17-19-14-3-1-2-4-15(14)20-17/h1-4,10-13H,5-8H2,(H,19,20)/t10-,11-,12-,13-/m0/s1
InChIKeyOPHDHGKWNITORT-CYDGBPFRSA-N
XLogP3.18
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile
CID 2999322
3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 47179799
(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
CID 94189112
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
(2R)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
CID 6928339
2-(1H-benzimidazol-2-yl)-4-(3-bromo-1-adamantyl)-3-oxobutanenitrile
CID 75362992
(2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile
CID 94195797
2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile
CID 71896666
(1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98680037
(2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile
CID 97015892
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile (CID 98785892) is (2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile is N#C[C@@H](C(=O)[C@H]1C[C@H]2CC[C@H]1C2)c1nc2ccccc2[nH]1.
What is the InChIKey of (2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile?
The InChIKey is OPHDHGKWNITORT-CYDGBPFRSA-N. The full InChI is InChI=1S/C17H17N3O/c18-9-13(16(21)12-8-10-5-6-11(12)7-10)17-19-14-3-1-2-4-15(14)20-17/h1-4,10-13H,5-8H2,(H,19,20)/t10-,11-,12-,13-/m0/s1.
What are the key properties of (2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile?
(2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile has a molecular weight of 279.34 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile is sourced from PubChem (CID 98785892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).