2-(5-cyano-1-propylbenzimidazol-2-yl)benzoic acid

C18H15N3O2 — CID 4915316

IUPAC2-(5-cyano-1-propylbenzimidazol-2-yl)benzoic acid
SMILESCCCn1c(-c2ccccc2C(=O)O)nc2cc(C#N)ccc21
InChIInChI=1S/C18H15N3O2/c1-2-9-21-16-8-7-12(11-19)10-15(16)20-17(21)13-5-3-4-6-14(13)18(22)23/h3-8,10H,2,9H2,1H3,(H,22,23)
InChIKeyCYUUQBZVDHPPJJ-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.68
Rot. Bonds4

About 2-(5-cyano-1-propylbenzimidazol-2-yl)benzoic acid

2-(5-cyano-1-propylbenzimidazol-2-yl)benzoic acid (PubChem CID 4915316) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-(5-cyano-1-propylbenzimidazol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(5-cyano-1-propylbenzimidazol-2-yl)benzoic acid
PubChem CID4915316
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name2-(5-cyano-1-propylbenzimidazol-2-yl)benzoic acid
SMILESCCCn1c(-c2ccccc2C(=O)O)nc2cc(C#N)ccc21
InChIInChI=1S/C18H15N3O2/c1-2-9-21-16-8-7-12(11-19)10-15(16)20-17(21)13-5-3-4-6-14(13)18(22)23/h3-8,10H,2,9H2,1H3,(H,22,23)
InChIKeyCYUUQBZVDHPPJJ-UHFFFAOYSA-N
XLogP3.68
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-cyano-1-(3-methylbutyl)benzimidazol-2-yl]benzoic acid
CID 4915319
2-(2-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile
CID 65040443
2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile
CID 65040444
1-butyl-2-(3-tert-butyl-2-hydroxyphenyl)benzimidazole-5-carbonitrile
CID 4915476
2-(5-methylthiophen-2-yl)-1-propylbenzimidazole-5-carbonitrile
CID 65040636
2-(3-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile
CID 65040309
2-(2-methyl-4-pyridinyl)-1-propylbenzimidazole-5-carbonitrile
CID 106754381
2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile
CID 66263869
2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid
CID 61378417
N-[4-(1-butyl-5-cyanobenzimidazol-2-yl)phenyl]acetamide
CID 4915475
2-[2-(2-methoxyphenyl)-1-propylbenzimidazol-5-yl]acetic acid
CID 82142105
1-ethyl-2-pyridin-2-ylbenzimidazole-5-carbonitrile
CID 65040158

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-1-propylbenzimidazol-2-yl)benzoic acid?
The IUPAC name of 2-(5-cyano-1-propylbenzimidazol-2-yl)benzoic acid (CID 4915316) is 2-(5-cyano-1-propylbenzimidazol-2-yl)benzoic acid.
What is the SMILES notation for 2-(5-cyano-1-propylbenzimidazol-2-yl)benzoic acid?
The canonical SMILES for 2-(5-cyano-1-propylbenzimidazol-2-yl)benzoic acid is CCCn1c(-c2ccccc2C(=O)O)nc2cc(C#N)ccc21.
What is the InChIKey of 2-(5-cyano-1-propylbenzimidazol-2-yl)benzoic acid?
The InChIKey is CYUUQBZVDHPPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-2-9-21-16-8-7-12(11-19)10-15(16)20-17(21)13-5-3-4-6-14(13)18(22)23/h3-8,10H,2,9H2,1H3,(H,22,23).
What are the key properties of 2-(5-cyano-1-propylbenzimidazol-2-yl)benzoic acid?
2-(5-cyano-1-propylbenzimidazol-2-yl)benzoic acid has a molecular weight of 305.34 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-1-propylbenzimidazol-2-yl)benzoic acid is sourced from PubChem (CID 4915316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).