(3E)-1-(4-methylphenyl)-3-pyridin-2-yliminopropan-1-one

C15H14N2O — CID 91896388

IUPAC(3E)-1-(4-methylphenyl)-3-pyridin-2-yliminopropan-1-one
SMILESCc1ccc(C(=O)C/C=N/c2ccccn2)cc1
InChIInChI=1S/C15H14N2O/c1-12-5-7-13(8-6-12)14(18)9-11-17-15-4-2-3-10-16-15/h2-8,10-11H,9H2,1H3/b17-11+
InChIKeyXVQXYWPCJZEZDN-GZTJUZNOSA-N
MW238.29 g/mol
LogP3.37
Rot. Bonds4

About (3E)-1-(4-methylphenyl)-3-pyridin-2-yliminopropan-1-one

(3E)-1-(4-methylphenyl)-3-pyridin-2-yliminopropan-1-one (PubChem CID 91896388) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is (3E)-1-(4-methylphenyl)-3-pyridin-2-yliminopropan-1-one.

Molecular Properties

Compound Name(3E)-1-(4-methylphenyl)-3-pyridin-2-yliminopropan-1-one
PubChem CID91896388
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name(3E)-1-(4-methylphenyl)-3-pyridin-2-yliminopropan-1-one
SMILESCc1ccc(C(=O)C/C=N/c2ccccn2)cc1
InChIInChI=1S/C15H14N2O/c1-12-5-7-13(8-6-12)14(18)9-11-17-15-4-2-3-10-16-15/h2-8,10-11H,9H2,1H3/b17-11+
InChIKeyXVQXYWPCJZEZDN-GZTJUZNOSA-N
XLogP3.37
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(4-methylphenyl)-3-pyridin-2-yliminopropan-1-one?
The IUPAC name of (3E)-1-(4-methylphenyl)-3-pyridin-2-yliminopropan-1-one (CID 91896388) is (3E)-1-(4-methylphenyl)-3-pyridin-2-yliminopropan-1-one.
What is the SMILES notation for (3E)-1-(4-methylphenyl)-3-pyridin-2-yliminopropan-1-one?
The canonical SMILES for (3E)-1-(4-methylphenyl)-3-pyridin-2-yliminopropan-1-one is Cc1ccc(C(=O)C/C=N/c2ccccn2)cc1.
What is the InChIKey of (3E)-1-(4-methylphenyl)-3-pyridin-2-yliminopropan-1-one?
The InChIKey is XVQXYWPCJZEZDN-GZTJUZNOSA-N. The full InChI is InChI=1S/C15H14N2O/c1-12-5-7-13(8-6-12)14(18)9-11-17-15-4-2-3-10-16-15/h2-8,10-11H,9H2,1H3/b17-11+.
What are the key properties of (3E)-1-(4-methylphenyl)-3-pyridin-2-yliminopropan-1-one?
(3E)-1-(4-methylphenyl)-3-pyridin-2-yliminopropan-1-one has a molecular weight of 238.29 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-methylphenyl)-3-pyridin-2-yliminopropan-1-one is sourced from PubChem (CID 91896388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).