2-heptyl-3H-benzimidazole-5-carbonitrile

C15H19N3 — CID 79004327

IUPAC2-heptyl-3H-benzimidazole-5-carbonitrile
SMILESCCCCCCCc1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C15H19N3/c1-2-3-4-5-6-7-15-17-13-9-8-12(11-16)10-14(13)18-15/h8-10H,2-7H2,1H3,(H,17,18)
InChIKeyTZRPTLURFBPHIN-UHFFFAOYSA-N
MW241.34 g/mol
LogP3.95
Rot. Bonds6

About 2-heptyl-3H-benzimidazole-5-carbonitrile

2-heptyl-3H-benzimidazole-5-carbonitrile (PubChem CID 79004327) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 2-heptyl-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-heptyl-3H-benzimidazole-5-carbonitrile
PubChem CID79004327
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name2-heptyl-3H-benzimidazole-5-carbonitrile
SMILESCCCCCCCc1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C15H19N3/c1-2-3-4-5-6-7-15-17-13-9-8-12(11-16)10-14(13)18-15/h8-10H,2-7H2,1H3,(H,17,18)
InChIKeyTZRPTLURFBPHIN-UHFFFAOYSA-N
XLogP3.95
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3H-benzimidazole-5-carbonitrile
CID 70184762
6-fluoro-2-undecyl-1H-benzimidazole
CID 65428080
ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate
CID 59214280
2-butyl-6-(2-butyl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 101449351
2-hexyl-6-methoxy-1H-benzimidazole
CID 114753150
6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
6-ethoxy-2-heptadecyl-1H-benzimidazole
CID 71336716
2-docosyl-1H-benzimidazole
CID 141189761
2-butyl-3H-benzimidazol-5-amine
CID 23301932
2-(6-cyano-1H-benzimidazol-2-yl)acetic acid
CID 22002129
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764
N-[(6-cyano-1H-benzimidazol-2-yl)methyl]acetamide
CID 124703638

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-heptyl-3H-benzimidazole-5-carbonitrile (CID 79004327) is 2-heptyl-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-heptyl-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-heptyl-3H-benzimidazole-5-carbonitrile is CCCCCCCc1nc2ccc(C#N)cc2[nH]1.
What is the InChIKey of 2-heptyl-3H-benzimidazole-5-carbonitrile?
The InChIKey is TZRPTLURFBPHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c1-2-3-4-5-6-7-15-17-13-9-8-12(11-16)10-14(13)18-15/h8-10H,2-7H2,1H3,(H,17,18).
What are the key properties of 2-heptyl-3H-benzimidazole-5-carbonitrile?
2-heptyl-3H-benzimidazole-5-carbonitrile has a molecular weight of 241.34 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 79004327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).