(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile

C15H15N3O2 — CID 94189112

IUPAC(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
SMILESN#C[C@@H](C(=O)C[C@H]1CCCO1)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H15N3O2/c16-9-11(14(19)8-10-4-3-7-20-10)15-17-12-5-1-2-6-13(12)18-15/h1-2,5-6,10-11H,3-4,7-8H2,(H,17,18)/t10-,11+/m1/s1
InChIKeyLLQRJPOCPLBNBK-MNOVXSKESA-N
MW269.30 g/mol
LogP2.31
Rot. Bonds4

About (2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile

(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile (PubChem CID 94189112) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile.

Molecular Properties

Compound Name(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
PubChem CID94189112
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
SMILESN#C[C@@H](C(=O)C[C@H]1CCCO1)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H15N3O2/c16-9-11(14(19)8-10-4-3-7-20-10)15-17-12-5-1-2-6-13(12)18-15/h1-2,5-6,10-11H,3-4,7-8H2,(H,17,18)/t10-,11+/m1/s1
InChIKeyLLQRJPOCPLBNBK-MNOVXSKESA-N
XLogP2.31
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile
CID 2999322
2-[(2R)-1-[(2S)-oxolan-2-yl]propan-2-yl]-1H-benzimidazole
CID 7068341
2-[(2R)-1-[(2R)-oxolan-2-yl]propan-2-yl]-1H-benzimidazole
CID 908483
(2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile
CID 94195797
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
CID 2376701
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-2-phenylacetamide
CID 71896665
[(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate
CID 6996163
2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile
CID 65155523
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-N-methylbenzamide
CID 86981705

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile?
The IUPAC name of (2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile (CID 94189112) is (2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile.
What is the SMILES notation for (2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile?
The canonical SMILES for (2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile is N#C[C@@H](C(=O)C[C@H]1CCCO1)c1nc2ccccc2[nH]1.
What is the InChIKey of (2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile?
The InChIKey is LLQRJPOCPLBNBK-MNOVXSKESA-N. The full InChI is InChI=1S/C15H15N3O2/c16-9-11(14(19)8-10-4-3-7-20-10)15-17-12-5-1-2-6-13(12)18-15/h1-2,5-6,10-11H,3-4,7-8H2,(H,17,18)/t10-,11+/m1/s1.
What are the key properties of (2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile?
(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile has a molecular weight of 269.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile is sourced from PubChem (CID 94189112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).