4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate

C18H14N3O6- — CID 152777341

IUPAC4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate
SMILESCC([O-])=C(/N=N/c1ccccc1C(=O)O)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H15N3O6/c1-10(22)15(21-20-14-5-3-2-4-13(14)18(26)27)16(23)19-12-8-6-11(7-9-12)17(24)25/h2-9,22H,1H3,(H,19,23)(H,24,25)(H,26,27)/p-1/b15-10?,21-20+
InChIKeyWZYLIWZVOODZRH-RQDBAKESSA-M
MW368.33 g/mol
LogP2.40
Rot. Bonds6

About 4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate

4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate (PubChem CID 152777341) has the molecular formula C18H14N3O6- and a molecular weight of 368.33 g/mol. Its IUPAC name is 4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate.

Molecular Properties

Compound Name4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate
PubChem CID152777341
Molecular FormulaC18H14N3O6-
Molecular Weight368.33 g/mol
Exact Mass368.09
IUPAC Name4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate
SMILESCC([O-])=C(/N=N/c1ccccc1C(=O)O)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H15N3O6/c1-10(22)15(21-20-14-5-3-2-4-13(14)18(26)27)16(23)19-12-8-6-11(7-9-12)17(24)25/h2-9,22H,1H3,(H,19,23)(H,24,25)(H,26,27)/p-1/b15-10?,21-20+
InChIKeyWZYLIWZVOODZRH-RQDBAKESSA-M
XLogP2.40
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium;2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;chromium(3+)
CID 135850922
2-[[4-(methylamino)phenyl]diazenyl]benzoic acid
CID 13038165
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
3-hydroxy-2-[(4-hydroxyphenyl)diazenyl]-N-phenylbut-2-enamide
CID 157218994
2-[(4-anilinophenyl)diazenyl]benzoic acid
CID 101005663
2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
CID 174004697
2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide
CID 58518783
4-[(2-acetamidobenzoyl)amino]benzoic acid
CID 3729274
(Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate
CID 135696460
4-[(2-methylbenzoyl)amino]benzoic acid
CID 11615814
bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron
CID 135990919
2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 98540984

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate?
The IUPAC name of 4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate (CID 152777341) is 4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate.
What is the SMILES notation for 4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate?
The canonical SMILES for 4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate is CC([O-])=C(/N=N/c1ccccc1C(=O)O)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate?
The InChIKey is WZYLIWZVOODZRH-RQDBAKESSA-M. The full InChI is InChI=1S/C18H15N3O6/c1-10(22)15(21-20-14-5-3-2-4-13(14)18(26)27)16(23)19-12-8-6-11(7-9-12)17(24)25/h2-9,22H,1H3,(H,19,23)(H,24,25)(H,26,27)/p-1/b15-10?,21-20+.
What are the key properties of 4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate?
4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate has a molecular weight of 368.33 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate is sourced from PubChem (CID 152777341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).