3-(3-methylimidazol-4-yl)propanal

C7H10N2O — CID 45087743

IUPAC3-(3-methylimidazol-4-yl)propanal
SMILESCn1cncc1CCC=O
InChIInChI=1S/C7H10N2O/c1-9-6-8-5-7(9)3-2-4-10/h4-6H,2-3H2,1H3
InChIKeyYQAHTAUSODKMJP-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.55
Rot. Bonds3

About 3-(3-methylimidazol-4-yl)propanal

3-(3-methylimidazol-4-yl)propanal (PubChem CID 45087743) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 3-(3-methylimidazol-4-yl)propanal.

Molecular Properties

Compound Name3-(3-methylimidazol-4-yl)propanal
PubChem CID45087743
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name3-(3-methylimidazol-4-yl)propanal
SMILESCn1cncc1CCC=O
InChIInChI=1S/C7H10N2O/c1-9-6-8-5-7(9)3-2-4-10/h4-6H,2-3H2,1H3
InChIKeyYQAHTAUSODKMJP-UHFFFAOYSA-N
XLogP0.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.55
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 3-(3-methylimidazol-4-yl)propanal?
The IUPAC name of 3-(3-methylimidazol-4-yl)propanal (CID 45087743) is 3-(3-methylimidazol-4-yl)propanal.
What is the SMILES notation for 3-(3-methylimidazol-4-yl)propanal?
The canonical SMILES for 3-(3-methylimidazol-4-yl)propanal is Cn1cncc1CCC=O.
What is the InChIKey of 3-(3-methylimidazol-4-yl)propanal?
The InChIKey is YQAHTAUSODKMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c1-9-6-8-5-7(9)3-2-4-10/h4-6H,2-3H2,1H3.
What are the key properties of 3-(3-methylimidazol-4-yl)propanal?
3-(3-methylimidazol-4-yl)propanal has a molecular weight of 138.17 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-4-yl)propanal is sourced from PubChem (CID 45087743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).