3-[(3-chlorophenyl)diazenyl]-4-hydroxy-6,8-dimethylchromen-2-one

C17H13ClN2O3 — CID 137098687

IUPAC3-[(3-chlorophenyl)diazenyl]-4-hydroxy-6,8-dimethylchromen-2-one
SMILESCc1cc(C)c2oc(=O)c(/N=N/c3cccc(Cl)c3)c(O)c2c1
InChIInChI=1S/C17H13ClN2O3/c1-9-6-10(2)16-13(7-9)15(21)14(17(22)23-16)20-19-12-5-3-4-11(18)8-12/h3-8,21H,1-2H3/b20-19+
InChIKeyZHPJNAIYFAGQRW-FMQUCBEESA-N
MW328.76 g/mol
LogP5.18
Rot. Bonds2

About 3-[(3-chlorophenyl)diazenyl]-4-hydroxy-6,8-dimethylchromen-2-one

3-[(3-chlorophenyl)diazenyl]-4-hydroxy-6,8-dimethylchromen-2-one (PubChem CID 137098687) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)diazenyl]-4-hydroxy-6,8-dimethylchromen-2-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)diazenyl]-4-hydroxy-6,8-dimethylchromen-2-one
PubChem CID137098687
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name3-[(3-chlorophenyl)diazenyl]-4-hydroxy-6,8-dimethylchromen-2-one
SMILESCc1cc(C)c2oc(=O)c(/N=N/c3cccc(Cl)c3)c(O)c2c1
InChIInChI=1S/C17H13ClN2O3/c1-9-6-10(2)16-13(7-9)15(21)14(17(22)23-16)20-19-12-5-3-4-11(18)8-12/h3-8,21H,1-2H3/b20-19+
InChIKeyZHPJNAIYFAGQRW-FMQUCBEESA-N
XLogP5.18
TPSA75.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.76
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)diazenyl]-4-hydroxy-6,7-dimethylchromen-2-one
CID 137098680
3-[(3-chlorophenyl)diazenyl]-7-methyl-1H-indol-2-ol
CID 135730473
2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-6-methylphenol
CID 135810322
3,4,6,8-tetramethylchromen-2-one
CID 71322900
methane;1,3,7,9-tetramethylchromeno[4,3-c]chromene-5,11-dione
CID 158660915
4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol
CID 3109077
4-[(3-chlorophenyl)diazenyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one
CID 137184042
2-(2-chlorophenyl)-4-[(3-chlorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 135981142
5-[(3-chlorophenyl)diazenyl]-1-(furan-2-ylmethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835056
4-hydroxy-6-methyl-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 154602868
5-[(3-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 135835050
7-hydroxy-4-methyl-8-[(4-methylphenyl)diazenyl]chromen-2-one
CID 135758956

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)diazenyl]-4-hydroxy-6,8-dimethylchromen-2-one?
The IUPAC name of 3-[(3-chlorophenyl)diazenyl]-4-hydroxy-6,8-dimethylchromen-2-one (CID 137098687) is 3-[(3-chlorophenyl)diazenyl]-4-hydroxy-6,8-dimethylchromen-2-one.
What is the SMILES notation for 3-[(3-chlorophenyl)diazenyl]-4-hydroxy-6,8-dimethylchromen-2-one?
The canonical SMILES for 3-[(3-chlorophenyl)diazenyl]-4-hydroxy-6,8-dimethylchromen-2-one is Cc1cc(C)c2oc(=O)c(/N=N/c3cccc(Cl)c3)c(O)c2c1.
What is the InChIKey of 3-[(3-chlorophenyl)diazenyl]-4-hydroxy-6,8-dimethylchromen-2-one?
The InChIKey is ZHPJNAIYFAGQRW-FMQUCBEESA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-9-6-10(2)16-13(7-9)15(21)14(17(22)23-16)20-19-12-5-3-4-11(18)8-12/h3-8,21H,1-2H3/b20-19+.
What are the key properties of 3-[(3-chlorophenyl)diazenyl]-4-hydroxy-6,8-dimethylchromen-2-one?
3-[(3-chlorophenyl)diazenyl]-4-hydroxy-6,8-dimethylchromen-2-one has a molecular weight of 328.76 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)diazenyl]-4-hydroxy-6,8-dimethylchromen-2-one is sourced from PubChem (CID 137098687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).