2-(benzimidazol-1-ylmethylidene)heptanoic acid

C15H18N2O2 — CID 66764704

IUPAC2-(benzimidazol-1-ylmethylidene)heptanoic acid
SMILESCCCCCC(=Cn1cnc2ccccc21)C(=O)O
InChIInChI=1S/C15H18N2O2/c1-2-3-4-7-12(15(18)19)10-17-11-16-13-8-5-6-9-14(13)17/h5-6,8-11H,2-4,7H2,1H3,(H,18,19)
InChIKeyJUNPSCMBGIVACI-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.54
Rot. Bonds6

About 2-(benzimidazol-1-ylmethylidene)heptanoic acid

2-(benzimidazol-1-ylmethylidene)heptanoic acid (PubChem CID 66764704) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(benzimidazol-1-ylmethylidene)heptanoic acid.

Molecular Properties

Compound Name2-(benzimidazol-1-ylmethylidene)heptanoic acid
PubChem CID66764704
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-(benzimidazol-1-ylmethylidene)heptanoic acid
SMILESCCCCCC(=Cn1cnc2ccccc21)C(=O)O
InChIInChI=1S/C15H18N2O2/c1-2-3-4-7-12(15(18)19)10-17-11-16-13-8-5-6-9-14(13)17/h5-6,8-11H,2-4,7H2,1H3,(H,18,19)
InChIKeyJUNPSCMBGIVACI-UHFFFAOYSA-N
XLogP3.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-benzylideneheptanoic acid
CID 14318164
2-(benzimidazol-1-yl)-2-hexoxyacetic acid
CID 175730599
benzimidazol-1-yl(pentoxy)carbamic acid
CID 57093206
3,4-bis(benzimidazol-1-yl)but-3-en-1-ol
CID 70466512
1-[(Z)-1-phenyldodec-3-en-1-yn-4-yl]benzimidazole
CID 53243055
N-butyl-N-methylbenzimidazole-1-carboxamide
CID 170699007
N-[2-(benzimidazol-1-yl)ethylcarbamoyl]pentanamide
CID 3042276
N-(1-propylbenzimidazol-2-yl)nonanamide
CID 162645010
bis(1-butylbenzimidazole);ethane
CID 142164287
N-(4-oxoquinazolin-3-yl)pentanamide
CID 27757903
1-methylbenzimidazole;propane
CID 91130597
N-[6-(benzimidazol-1-yl)-3-pyridinyl]pentanamide
CID 134004728

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-ylmethylidene)heptanoic acid?
The IUPAC name of 2-(benzimidazol-1-ylmethylidene)heptanoic acid (CID 66764704) is 2-(benzimidazol-1-ylmethylidene)heptanoic acid.
What is the SMILES notation for 2-(benzimidazol-1-ylmethylidene)heptanoic acid?
The canonical SMILES for 2-(benzimidazol-1-ylmethylidene)heptanoic acid is CCCCCC(=Cn1cnc2ccccc21)C(=O)O.
What is the InChIKey of 2-(benzimidazol-1-ylmethylidene)heptanoic acid?
The InChIKey is JUNPSCMBGIVACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-3-4-7-12(15(18)19)10-17-11-16-13-8-5-6-9-14(13)17/h5-6,8-11H,2-4,7H2,1H3,(H,18,19).
What are the key properties of 2-(benzimidazol-1-ylmethylidene)heptanoic acid?
2-(benzimidazol-1-ylmethylidene)heptanoic acid has a molecular weight of 258.32 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-ylmethylidene)heptanoic acid is sourced from PubChem (CID 66764704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).