(E)-1-(3-methyl-2H-imidazol-1-yl)-3-phenylprop-2-en-1-one

C13H14N2O — CID 173453987

IUPAC(E)-1-(3-methyl-2H-imidazol-1-yl)-3-phenylprop-2-en-1-one
SMILESCN1C=CN(C(=O)/C=C/c2ccccc2)C1
InChIInChI=1S/C13H14N2O/c1-14-9-10-15(11-14)13(16)8-7-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b8-7+
InChIKeyYKQBREAILLWRBR-BQYQJAHWSA-N
MW214.27 g/mol
LogP1.90
Rot. Bonds2

About (E)-1-(3-methyl-2H-imidazol-1-yl)-3-phenylprop-2-en-1-one

(E)-1-(3-methyl-2H-imidazol-1-yl)-3-phenylprop-2-en-1-one (PubChem CID 173453987) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is (E)-1-(3-methyl-2H-imidazol-1-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-methyl-2H-imidazol-1-yl)-3-phenylprop-2-en-1-one
PubChem CID173453987
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name(E)-1-(3-methyl-2H-imidazol-1-yl)-3-phenylprop-2-en-1-one
SMILESCN1C=CN(C(=O)/C=C/c2ccccc2)C1
InChIInChI=1S/C13H14N2O/c1-14-9-10-15(11-14)13(16)8-7-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b8-7+
InChIKeyYKQBREAILLWRBR-BQYQJAHWSA-N
XLogP1.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
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 (E)-1-(3-methyl-2H-imidazol-1-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(3-methyl-2H-imidazol-1-yl)-3-phenylprop-2-en-1-one (CID 173453987) is (E)-1-(3-methyl-2H-imidazol-1-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-methyl-2H-imidazol-1-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3-methyl-2H-imidazol-1-yl)-3-phenylprop-2-en-1-one is CN1C=CN(C(=O)/C=C/c2ccccc2)C1.
What is the InChIKey of (E)-1-(3-methyl-2H-imidazol-1-yl)-3-phenylprop-2-en-1-one?
The InChIKey is YKQBREAILLWRBR-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14N2O/c1-14-9-10-15(11-14)13(16)8-7-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b8-7+.
What are the key properties of (E)-1-(3-methyl-2H-imidazol-1-yl)-3-phenylprop-2-en-1-one?
(E)-1-(3-methyl-2H-imidazol-1-yl)-3-phenylprop-2-en-1-one has a molecular weight of 214.27 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methyl-2H-imidazol-1-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 173453987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).