3-methylbenzimidazole-4-carbaldehyde

C9H8N2O — CID 82415600

IUPAC3-methylbenzimidazole-4-carbaldehyde
SMILESCn1cnc2cccc(C=O)c21
InChIInChI=1S/C9H8N2O/c1-11-6-10-8-4-2-3-7(5-12)9(8)11/h2-6H,1H3
InChIKeyQUZYUJFBSDECDP-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.39
Rot. Bonds1

About 3-methylbenzimidazole-4-carbaldehyde

3-methylbenzimidazole-4-carbaldehyde (PubChem CID 82415600) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 3-methylbenzimidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methylbenzimidazole-4-carbaldehyde
PubChem CID82415600
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name3-methylbenzimidazole-4-carbaldehyde
SMILESCn1cnc2cccc(C=O)c21
InChIInChI=1S/C9H8N2O/c1-11-6-10-8-4-2-3-7(5-12)9(8)11/h2-6H,1H3
InChIKeyQUZYUJFBSDECDP-UHFFFAOYSA-N
XLogP1.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-methylbenzimidazol-2-yl)benzamide
CID 780674
4-(1H-1,3-benzodiazol-1-yl)benzaldehyde
CID 737733
1-Phenylbenzimidazole deriv. 72
CID 5328471
1H-Benzimidazole-4-carboxamide
CID 10130109
Mls000756290
CID 292579
2-Methyl-7-oxo-4,5,6,7-tetrahydroimidazo(4,5,1-jk)[1,4]benzodiazepine
CID 576186
(1-Tert-butylbenzimidazol-5-yl)-piperidin-1-ylmethanone
CID 71307836
1-methyl-2-(1-propylpiperidin-4-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 25190744
1-(3-Formylphenyl)benzimidazole
CID 5328446
1-phenyl-1H-benzo[d]imidazole-5-carboxamide
CID 5328470
1-Phenylbenzimidazole deriv. 73
CID 5328472
1-[1-Methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]ethanone
CID 976892

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzimidazole-4-carbaldehyde?
The IUPAC name of 3-methylbenzimidazole-4-carbaldehyde (CID 82415600) is 3-methylbenzimidazole-4-carbaldehyde.
What is the SMILES notation for 3-methylbenzimidazole-4-carbaldehyde?
The canonical SMILES for 3-methylbenzimidazole-4-carbaldehyde is Cn1cnc2cccc(C=O)c21.
What is the InChIKey of 3-methylbenzimidazole-4-carbaldehyde?
The InChIKey is QUZYUJFBSDECDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c1-11-6-10-8-4-2-3-7(5-12)9(8)11/h2-6H,1H3.
What are the key properties of 3-methylbenzimidazole-4-carbaldehyde?
3-methylbenzimidazole-4-carbaldehyde has a molecular weight of 160.18 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzimidazole-4-carbaldehyde is sourced from PubChem (CID 82415600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).