1-(2,3-dimethylimidazol-4-yl)-2-methylprop-2-en-1-one

C9H12N2O — CID 130518910

IUPAC1-(2,3-dimethylimidazol-4-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cnc(C)n1C
InChIInChI=1S/C9H12N2O/c1-6(2)9(12)8-5-10-7(3)11(8)4/h5H,1H2,2-4H3
InChIKeyXOQCMKXRTUPHIP-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.49
Rot. Bonds2

About 1-(2,3-dimethylimidazol-4-yl)-2-methylprop-2-en-1-one

1-(2,3-dimethylimidazol-4-yl)-2-methylprop-2-en-1-one (PubChem CID 130518910) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-(2,3-dimethylimidazol-4-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(2,3-dimethylimidazol-4-yl)-2-methylprop-2-en-1-one
PubChem CID130518910
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1-(2,3-dimethylimidazol-4-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cnc(C)n1C
InChIInChI=1S/C9H12N2O/c1-6(2)9(12)8-5-10-7(3)11(8)4/h5H,1H2,2-4H3
InChIKeyXOQCMKXRTUPHIP-UHFFFAOYSA-N
XLogP1.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylimidazol-4-yl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(2,3-dimethylimidazol-4-yl)-2-methylprop-2-en-1-one (CID 130518910) is 1-(2,3-dimethylimidazol-4-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(2,3-dimethylimidazol-4-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(2,3-dimethylimidazol-4-yl)-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cnc(C)n1C.
What is the InChIKey of 1-(2,3-dimethylimidazol-4-yl)-2-methylprop-2-en-1-one?
The InChIKey is XOQCMKXRTUPHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-6(2)9(12)8-5-10-7(3)11(8)4/h5H,1H2,2-4H3.
What are the key properties of 1-(2,3-dimethylimidazol-4-yl)-2-methylprop-2-en-1-one?
1-(2,3-dimethylimidazol-4-yl)-2-methylprop-2-en-1-one has a molecular weight of 164.21 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylimidazol-4-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 130518910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).