4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde

C16H13ClN2O — CID 114844606

IUPAC4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde
SMILESCc1cc2ncn(-c3cc(Cl)ccc3C=O)c2cc1C
InChIInChI=1S/C16H13ClN2O/c1-10-5-14-16(6-11(10)2)19(9-18-14)15-7-13(17)4-3-12(15)8-20/h3-9H,1-2H3
InChIKeyJHIIPQGXQTWLIB-UHFFFAOYSA-N
MW284.75 g/mol
LogP4.11
Rot. Bonds2

About 4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde

4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde (PubChem CID 114844606) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde
PubChem CID114844606
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde
SMILESCc1cc2ncn(-c3cc(Cl)ccc3C=O)c2cc1C
InChIInChI=1S/C16H13ClN2O/c1-10-5-14-16(6-11(10)2)19(9-18-14)15-7-13(17)4-3-12(15)8-20/h3-9H,1-2H3
InChIKeyJHIIPQGXQTWLIB-UHFFFAOYSA-N
XLogP4.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 54.11
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

[5-chloro-2-(5,6-dimethylbenzimidazol-1-yl)phenyl]methanamine
CID 62492660
1-(3-bromo-4-pyridinyl)-5,6-dimethylbenzimidazole
CID 104778657
2-[3-chloro-4-(5,6-dimethylbenzimidazol-1-yl)phenyl]ethanamine
CID 81159919
1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole
CID 81152281
1-[4-(bromomethyl)-2-chlorophenyl]-5,6-dimethylbenzimidazole
CID 107085713
1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole
CID 122202423
(E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid
CID 114858753
4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile
CID 43657383
1-[(2,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazole
CID 962381
4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid
CID 43364788
6-chloro-1-methylbenzimidazole-2-carbaldehyde
CID 45078056
[2-(5,6-dimethylbenzimidazol-1-yl)-4-methylphenyl]methanamine
CID 62306759

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde?
The IUPAC name of 4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde (CID 114844606) is 4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde.
What is the SMILES notation for 4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde?
The canonical SMILES for 4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde is Cc1cc2ncn(-c3cc(Cl)ccc3C=O)c2cc1C.
What is the InChIKey of 4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde?
The InChIKey is JHIIPQGXQTWLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c1-10-5-14-16(6-11(10)2)19(9-18-14)15-7-13(17)4-3-12(15)8-20/h3-9H,1-2H3.
What are the key properties of 4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde?
4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde has a molecular weight of 284.75 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde is sourced from PubChem (CID 114844606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).