3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one

C13H12N2O — CID 57177678

IUPAC3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1C(=O)C=Cc1ncc[nH]1
InChIInChI=1S/C13H12N2O/c1-10-4-2-3-5-11(10)12(16)6-7-13-14-8-9-15-13/h2-9H,1H3,(H,14,15)
InChIKeyTWVWVTDZMGQYLW-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.61
Rot. Bonds3

About 3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one

3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one (PubChem CID 57177678) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one
PubChem CID57177678
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1C(=O)C=Cc1ncc[nH]1
InChIInChI=1S/C13H12N2O/c1-10-4-2-3-5-11(10)12(16)6-7-13-14-8-9-15-13/h2-9H,1H3,(H,14,15)
InChIKeyTWVWVTDZMGQYLW-UHFFFAOYSA-N
XLogP2.61
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one (CID 57177678) is 3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one is Cc1ccccc1C(=O)C=Cc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one?
The InChIKey is TWVWVTDZMGQYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-10-4-2-3-5-11(10)12(16)6-7-13-14-8-9-15-13/h2-9H,1H3,(H,14,15).
What are the key properties of 3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one?
3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 212.25 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 57177678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).