5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

C17H14N2O3 — CID 19115599

IUPAC5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(C(=O)c2ccccc2)c(C)c(C#N)c1=O
InChIInChI=1S/C17H14N2O3/c1-3-9-19-16(21)13(10-18)11(2)14(17(19)22)15(20)12-7-5-4-6-8-12/h3-8,22H,1,9H2,2H3
InChIKeyKMDVRHQEVYUXPA-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.15
Rot. Bonds4

About 5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 19115599) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
PubChem CID19115599
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(C(=O)c2ccccc2)c(C)c(C#N)c1=O
InChIInChI=1S/C17H14N2O3/c1-3-9-19-16(21)13(10-18)11(2)14(17(19)22)15(20)12-7-5-4-6-8-12/h3-8,22H,1,9H2,2H3
InChIKeyKMDVRHQEVYUXPA-UHFFFAOYSA-N
XLogP2.15
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of 5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (CID 19115599) is 5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for 5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for 5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCn1c(O)c(C(=O)c2ccccc2)c(C)c(C#N)c1=O.
What is the InChIKey of 5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is KMDVRHQEVYUXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-3-9-19-16(21)13(10-18)11(2)14(17(19)22)15(20)12-7-5-4-6-8-12/h3-8,22H,1,9H2,2H3.
What are the key properties of 5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 294.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 19115599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).