2-(3,4-dimethylphenyl)-3H-benzimidazole-5-carbaldehyde

C16H14N2O — CID 84756456

IUPAC2-(3,4-dimethylphenyl)-3H-benzimidazole-5-carbaldehyde
SMILESCc1ccc(-c2nc3ccc(C=O)cc3[nH]2)cc1C
InChIInChI=1S/C16H14N2O/c1-10-3-5-13(7-11(10)2)16-17-14-6-4-12(9-19)8-15(14)18-16/h3-9H,1-2H3,(H,17,18)
InChIKeyWARLGOYDFCRTHK-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.66
Rot. Bonds2

About 2-(3,4-dimethylphenyl)-3H-benzimidazole-5-carbaldehyde

2-(3,4-dimethylphenyl)-3H-benzimidazole-5-carbaldehyde (PubChem CID 84756456) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-3H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-3H-benzimidazole-5-carbaldehyde
PubChem CID84756456
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name2-(3,4-dimethylphenyl)-3H-benzimidazole-5-carbaldehyde
SMILESCc1ccc(-c2nc3ccc(C=O)cc3[nH]2)cc1C
InChIInChI=1S/C16H14N2O/c1-10-3-5-13(7-11(10)2)16-17-14-6-4-12(9-19)8-15(14)18-16/h3-9H,1-2H3,(H,17,18)
InChIKeyWARLGOYDFCRTHK-UHFFFAOYSA-N
XLogP3.66
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzaldehyde
CID 18426791
2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde
CID 84756504
1-[2-(3,4-dimethylphenyl)-3H-benzimidazol-5-yl]ethanone
CID 82303742
2-(3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde
CID 84756453
2-(3,4-dimethylphenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455549
2-[2-(3,4-dimethylphenyl)-3H-benzimidazol-5-yl]ethanamine
CID 82304182
2-pyridin-2-yl-3H-benzimidazole-5-carbaldehyde
CID 84756492
2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde
CID 87214846
6-methyl-2-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
CID 20689909
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylphenol
CID 136751417
6-bromo-2-(3-methoxy-4-methylphenyl)-1H-benzimidazole
CID 64723120
2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile
CID 81488542

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-3H-benzimidazole-5-carbaldehyde?
The IUPAC name of 2-(3,4-dimethylphenyl)-3H-benzimidazole-5-carbaldehyde (CID 84756456) is 2-(3,4-dimethylphenyl)-3H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-3H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 2-(3,4-dimethylphenyl)-3H-benzimidazole-5-carbaldehyde is Cc1ccc(-c2nc3ccc(C=O)cc3[nH]2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-3H-benzimidazole-5-carbaldehyde?
The InChIKey is WARLGOYDFCRTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-10-3-5-13(7-11(10)2)16-17-14-6-4-12(9-19)8-15(14)18-16/h3-9H,1-2H3,(H,17,18).
What are the key properties of 2-(3,4-dimethylphenyl)-3H-benzimidazole-5-carbaldehyde?
2-(3,4-dimethylphenyl)-3H-benzimidazole-5-carbaldehyde has a molecular weight of 250.30 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-3H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 84756456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).