2-hexa-2,4-dien-3-yl-6-methyl-1H-benzimidazole-4-carboxylic acid

C15H16N2O2 — CID 91304934

IUPAC2-hexa-2,4-dien-3-yl-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCC=CC(=CC)c1nc2c(C(=O)O)cc(C)cc2[nH]1
InChIInChI=1S/C15H16N2O2/c1-4-6-10(5-2)14-16-12-8-9(3)7-11(15(18)19)13(12)17-14/h4-8H,1-3H3,(H,16,17)(H,18,19)
InChIKeyKNFJLDBHHPSUDS-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.55
Rot. Bonds3

About 2-hexa-2,4-dien-3-yl-6-methyl-1H-benzimidazole-4-carboxylic acid

2-hexa-2,4-dien-3-yl-6-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 91304934) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-hexa-2,4-dien-3-yl-6-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-hexa-2,4-dien-3-yl-6-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID91304934
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name2-hexa-2,4-dien-3-yl-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCC=CC(=CC)c1nc2c(C(=O)O)cc(C)cc2[nH]1
InChIInChI=1S/C15H16N2O2/c1-4-6-10(5-2)14-16-12-8-9(3)7-11(15(18)19)13(12)17-14/h4-8H,1-3H3,(H,16,17)(H,18,19)
InChIKeyKNFJLDBHHPSUDS-UHFFFAOYSA-N
XLogP3.55
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-propan-2-yl-1H-benzimidazole-4-carboxylic acid
CID 84683704
6-methyl-2-(4-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 91318855
2-ethynyl-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 91601812
4-bromo-6-methyl-1H-benzimidazole-2-carboxylic acid
CID 84635509
6-fluoro-2-(3-fluoro-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 103436169
6-methyl-2-(4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 46946985
6-methyl-2-(4-pyridin-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 46947380
2-(4,6-dimethyl-1H-benzimidazol-2-yl)acetic acid
CID 3159719
2-[4-[4-(2-cyclopentyl-2-oxoethyl)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 58073914
2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 58073937
2,6-dichloro-1H-benzimidazole-4-carboxylic acid
CID 130870211
6-methyl-1H-imidazo[4,5-b]pyridine-2-carboxylic acid
CID 130958723

Frequently Asked Questions

What is the IUPAC name of 2-hexa-2,4-dien-3-yl-6-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-hexa-2,4-dien-3-yl-6-methyl-1H-benzimidazole-4-carboxylic acid (CID 91304934) is 2-hexa-2,4-dien-3-yl-6-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-hexa-2,4-dien-3-yl-6-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-hexa-2,4-dien-3-yl-6-methyl-1H-benzimidazole-4-carboxylic acid is CC=CC(=CC)c1nc2c(C(=O)O)cc(C)cc2[nH]1.
What is the InChIKey of 2-hexa-2,4-dien-3-yl-6-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is KNFJLDBHHPSUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-4-6-10(5-2)14-16-12-8-9(3)7-11(15(18)19)13(12)17-14/h4-8H,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-hexa-2,4-dien-3-yl-6-methyl-1H-benzimidazole-4-carboxylic acid?
2-hexa-2,4-dien-3-yl-6-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexa-2,4-dien-3-yl-6-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 91304934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).