(2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile

C18H16N4O — CID 97083871

IUPAC(2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile
SMILESN#C[C@H](C(=O)CCCc1ccccn1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H16N4O/c19-12-14(18-21-15-8-1-2-9-16(15)22-18)17(23)10-5-7-13-6-3-4-11-20-13/h1-4,6,8-9,11,14H,5,7,10H2,(H,21,22)/t14-/m1/s1
InChIKeyCDSKGAKABWZWSL-CQSZACIVSA-N
MW304.35 g/mol
LogP3.16
Rot. Bonds6

About (2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile

(2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile (PubChem CID 97083871) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is (2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile.

Molecular Properties

Compound Name(2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile
PubChem CID97083871
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name(2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile
SMILESN#C[C@H](C(=O)CCCc1ccccn1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H16N4O/c19-12-14(18-21-15-8-1-2-9-16(15)22-18)17(23)10-5-7-13-6-3-4-11-20-13/h1-4,6,8-9,11,14H,5,7,10H2,(H,21,22)/t14-/m1/s1
InChIKeyCDSKGAKABWZWSL-CQSZACIVSA-N
XLogP3.16
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
(2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile
CID 40633292
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
CID 2376701
(2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile
CID 94195797
2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile
CID 4829491
(2S)-5-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(1H-benzimidazol-2-yl)-3-oxopentanenitrile
CID 7072115
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-2-phenylacetamide
CID 71896665
2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile
CID 86977594
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile
CID 51079100
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-N-methylbenzamide
CID 86981705

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile?
The IUPAC name of (2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile (CID 97083871) is (2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile.
What is the SMILES notation for (2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile?
The canonical SMILES for (2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile is N#C[C@H](C(=O)CCCc1ccccn1)c1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile?
The InChIKey is CDSKGAKABWZWSL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16N4O/c19-12-14(18-21-15-8-1-2-9-16(15)22-18)17(23)10-5-7-13-6-3-4-11-20-13/h1-4,6,8-9,11,14H,5,7,10H2,(H,21,22)/t14-/m1/s1.
What are the key properties of (2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile?
(2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile has a molecular weight of 304.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile is sourced from PubChem (CID 97083871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).