6-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxochromen-7-olate

C17H11N2O5- — CID 135759553

IUPAC6-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxochromen-7-olate
SMILESCc1cc(=O)oc2cc([O-])c(/N=N/c3ccc(C(=O)O)cc3)cc12
InChIInChI=1S/C17H12N2O5/c1-9-6-16(21)24-15-8-14(20)13(7-12(9)15)19-18-11-4-2-10(3-5-11)17(22)23/h2-8,20H,1H3,(H,22,23)/p-1/b19-18+
InChIKeyQREKKMSOVOUXRU-VHEBQXMUSA-M
MW323.28 g/mol
LogP3.29
Rot. Bonds3

About 6-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxochromen-7-olate

6-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxochromen-7-olate (PubChem CID 135759553) has the molecular formula C17H11N2O5- and a molecular weight of 323.28 g/mol. Its IUPAC name is 6-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxochromen-7-olate.

Molecular Properties

Compound Name6-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxochromen-7-olate
PubChem CID135759553
Molecular FormulaC17H11N2O5-
Molecular Weight323.28 g/mol
Exact Mass323.07
IUPAC Name6-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxochromen-7-olate
SMILESCc1cc(=O)oc2cc([O-])c(/N=N/c3ccc(C(=O)O)cc3)cc12
InChIInChI=1S/C17H12N2O5/c1-9-6-16(21)24-15-8-14(20)13(7-12(9)15)19-18-11-4-2-10(3-5-11)17(22)23/h2-8,20H,1H3,(H,22,23)/p-1/b19-18+
InChIKeyQREKKMSOVOUXRU-VHEBQXMUSA-M
XLogP3.29
TPSA115.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid
CID 177296906
4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid
CID 134155841
6-(dihydroxyamino)-4-methyl-2-oxochromen-7-olate
CID 20831207
(4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate
CID 101178853
N-(2-aminoethyl)-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]benzamide
CID 176902335
4-methyl-7-nitrosochromen-2-one
CID 122373464
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897
4-phenyldiazenylbenzoic acid
CID 15276
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 3681882
(2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 6924639
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
4-methyl-7-(2-methylpropylideneamino)chromen-2-one
CID 87174323

Frequently Asked Questions

What is the IUPAC name of 6-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxochromen-7-olate?
The IUPAC name of 6-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxochromen-7-olate (CID 135759553) is 6-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxochromen-7-olate.
What is the SMILES notation for 6-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxochromen-7-olate?
The canonical SMILES for 6-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxochromen-7-olate is Cc1cc(=O)oc2cc([O-])c(/N=N/c3ccc(C(=O)O)cc3)cc12.
What is the InChIKey of 6-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxochromen-7-olate?
The InChIKey is QREKKMSOVOUXRU-VHEBQXMUSA-M. The full InChI is InChI=1S/C17H12N2O5/c1-9-6-16(21)24-15-8-14(20)13(7-12(9)15)19-18-11-4-2-10(3-5-11)17(22)23/h2-8,20H,1H3,(H,22,23)/p-1/b19-18+.
What are the key properties of 6-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxochromen-7-olate?
6-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxochromen-7-olate has a molecular weight of 323.28 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxochromen-7-olate is sourced from PubChem (CID 135759553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).