3-(1-methylimidazol-2-yl)but-3-enal

C8H10N2O — CID 138741874

IUPAC3-(1-methylimidazol-2-yl)but-3-enal
SMILESC=C(CC=O)c1nccn1C
InChIInChI=1S/C8H10N2O/c1-7(3-6-11)8-9-4-5-10(8)2/h4-6H,1,3H2,2H3
InChIKeyKKAKUFITBWEXFH-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.02
Rot. Bonds3

About 3-(1-methylimidazol-2-yl)but-3-enal

3-(1-methylimidazol-2-yl)but-3-enal (PubChem CID 138741874) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)but-3-enal.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)but-3-enal
PubChem CID138741874
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name3-(1-methylimidazol-2-yl)but-3-enal
SMILESC=C(CC=O)c1nccn1C
InChIInChI=1S/C8H10N2O/c1-7(3-6-11)8-9-4-5-10(8)2/h4-6H,1,3H2,2H3
InChIKeyKKAKUFITBWEXFH-UHFFFAOYSA-N
XLogP1.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.02
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-(1-methylimidazol-2-yl)but-3-enal?
The IUPAC name of 3-(1-methylimidazol-2-yl)but-3-enal (CID 138741874) is 3-(1-methylimidazol-2-yl)but-3-enal.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)but-3-enal?
The canonical SMILES for 3-(1-methylimidazol-2-yl)but-3-enal is C=C(CC=O)c1nccn1C.
What is the InChIKey of 3-(1-methylimidazol-2-yl)but-3-enal?
The InChIKey is KKAKUFITBWEXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O/c1-7(3-6-11)8-9-4-5-10(8)2/h4-6H,1,3H2,2H3.
What are the key properties of 3-(1-methylimidazol-2-yl)but-3-enal?
3-(1-methylimidazol-2-yl)but-3-enal has a molecular weight of 150.18 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)but-3-enal is sourced from PubChem (CID 138741874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).