2-(1-methylimidazol-4-yl)benzaldehyde

C11H10N2O — CID 123462698

IUPAC2-(1-methylimidazol-4-yl)benzaldehyde
SMILESCn1cnc(-c2ccccc2C=O)c1
InChIInChI=1S/C11H10N2O/c1-13-6-11(12-8-13)10-5-3-2-4-9(10)7-14/h2-8H,1H3
InChIKeyYZAPJOVVHTYLHJ-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.90
Rot. Bonds2

About 2-(1-methylimidazol-4-yl)benzaldehyde

2-(1-methylimidazol-4-yl)benzaldehyde (PubChem CID 123462698) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-(1-methylimidazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name2-(1-methylimidazol-4-yl)benzaldehyde
PubChem CID123462698
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name2-(1-methylimidazol-4-yl)benzaldehyde
SMILESCn1cnc(-c2ccccc2C=O)c1
InChIInChI=1S/C11H10N2O/c1-13-6-11(12-8-13)10-5-3-2-4-9(10)7-14/h2-8H,1H3
InChIKeyYZAPJOVVHTYLHJ-UHFFFAOYSA-N
XLogP1.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-4-yl)benzaldehyde?
The IUPAC name of 2-(1-methylimidazol-4-yl)benzaldehyde (CID 123462698) is 2-(1-methylimidazol-4-yl)benzaldehyde.
What is the SMILES notation for 2-(1-methylimidazol-4-yl)benzaldehyde?
The canonical SMILES for 2-(1-methylimidazol-4-yl)benzaldehyde is Cn1cnc(-c2ccccc2C=O)c1.
What is the InChIKey of 2-(1-methylimidazol-4-yl)benzaldehyde?
The InChIKey is YZAPJOVVHTYLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-13-6-11(12-8-13)10-5-3-2-4-9(10)7-14/h2-8H,1H3.
What are the key properties of 2-(1-methylimidazol-4-yl)benzaldehyde?
2-(1-methylimidazol-4-yl)benzaldehyde has a molecular weight of 186.21 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-4-yl)benzaldehyde is sourced from PubChem (CID 123462698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).