5-[(3-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-prop-2-enylpyridine-3-carbonitrile

C16H13ClN4O2 — CID 135835050

IUPAC5-[(3-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(C#N)c(C)c(/N=N/c2cccc(Cl)c2)c1=O
InChIInChI=1S/C16H13ClN4O2/c1-3-7-21-15(22)13(9-18)10(2)14(16(21)23)20-19-12-6-4-5-11(17)8-12/h3-6,8,22H,1,7H2,2H3/b20-19+
InChIKeyPDOOWSBZCCMCIQ-FMQUCBEESA-N
MW328.76 g/mol
LogP3.99
Rot. Bonds4

About 5-[(3-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-prop-2-enylpyridine-3-carbonitrile

5-[(3-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 135835050) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-prop-2-enylpyridine-3-carbonitrile
PubChem CID135835050
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Name5-[(3-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(C#N)c(C)c(/N=N/c2cccc(Cl)c2)c1=O
InChIInChI=1S/C16H13ClN4O2/c1-3-7-21-15(22)13(9-18)10(2)14(16(21)23)20-19-12-6-4-5-11(17)8-12/h3-6,8,22H,1,7H2,2H3/b20-19+
InChIKeyPDOOWSBZCCMCIQ-FMQUCBEESA-N
XLogP3.99
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of 5-[(3-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-prop-2-enylpyridine-3-carbonitrile (CID 135835050) is 5-[(3-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for 5-[(3-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCn1c(O)c(C#N)c(C)c(/N=N/c2cccc(Cl)c2)c1=O.
What is the InChIKey of 5-[(3-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is PDOOWSBZCCMCIQ-FMQUCBEESA-N. The full InChI is InChI=1S/C16H13ClN4O2/c1-3-7-21-15(22)13(9-18)10(2)14(16(21)23)20-19-12-6-4-5-11(17)8-12/h3-6,8,22H,1,7H2,2H3/b20-19+.
What are the key properties of 5-[(3-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-prop-2-enylpyridine-3-carbonitrile?
5-[(3-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 328.76 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 135835050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).