(2R)-2-(1H-benzimidazol-2-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetonitrile

C15H16N4 — CID 7070824

IUPAC(2R)-2-(1H-benzimidazol-2-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetonitrile
SMILESN#C[C@@H](C1=NCCCCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H16N4/c16-10-11(12-6-2-1-5-9-17-12)15-18-13-7-3-4-8-14(13)19-15/h3-4,7-8,11H,1-2,5-6,9H2,(H,18,19)/t11-/m0/s1
InChIKeyUNCDKMPVSZHCBU-NSHDSACASA-N
MW252.32 g/mol
LogP3.19
Rot. Bonds2

About (2R)-2-(1H-benzimidazol-2-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetonitrile

(2R)-2-(1H-benzimidazol-2-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetonitrile (PubChem CID 7070824) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is (2R)-2-(1H-benzimidazol-2-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-(1H-benzimidazol-2-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetonitrile
PubChem CID7070824
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name(2R)-2-(1H-benzimidazol-2-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetonitrile
SMILESN#C[C@@H](C1=NCCCCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H16N4/c16-10-11(12-6-2-1-5-9-17-12)15-18-13-7-3-4-8-14(13)19-15/h3-4,7-8,11H,1-2,5-6,9H2,(H,18,19)/t11-/m0/s1
InChIKeyUNCDKMPVSZHCBU-NSHDSACASA-N
XLogP3.19
TPSA64.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-(1H-benzimidazol-2-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetonitrile with MolForge

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Related Compounds

2-(1H-benzimidazol-2-yl)-2-(6-chloropyridazin-3-yl)acetonitrile
CID 19245622
2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile
CID 2999322
2-[cyclohexyl(phenyl)methyl]-1H-benzimidazole
CID 11426309
2-propan-2-yl-1H-benzimidazole
CID 22121
bis(1H-benzimidazol-2-yl)methanol
CID 3747179
1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione
CID 60975345
(2S)-3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile
CID 6939141
[(1S)-1-(1H-benzimidazol-2-yl)propyl]azanium
CID 6955866
1H-benzimidazole-2-carbonitrile
CID 843858
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol
CID 2772761

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1H-benzimidazol-2-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetonitrile?
The IUPAC name of (2R)-2-(1H-benzimidazol-2-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetonitrile (CID 7070824) is (2R)-2-(1H-benzimidazol-2-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetonitrile.
What is the SMILES notation for (2R)-2-(1H-benzimidazol-2-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetonitrile?
The canonical SMILES for (2R)-2-(1H-benzimidazol-2-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetonitrile is N#C[C@@H](C1=NCCCCC1)c1nc2ccccc2[nH]1.
What is the InChIKey of (2R)-2-(1H-benzimidazol-2-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetonitrile?
The InChIKey is UNCDKMPVSZHCBU-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N4/c16-10-11(12-6-2-1-5-9-17-12)15-18-13-7-3-4-8-14(13)19-15/h3-4,7-8,11H,1-2,5-6,9H2,(H,18,19)/t11-/m0/s1.
What are the key properties of (2R)-2-(1H-benzimidazol-2-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetonitrile?
(2R)-2-(1H-benzimidazol-2-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.19, 2 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)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetonitrile is sourced from PubChem (CID 7070824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).