(Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate

C12H10N3O6- — CID 135696460

IUPAC(Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate
SMILESCC(=O)C(/N=N/c1ccc(C(=O)O)cc1[N+](=O)[O-])=C(\C)[O-]
InChIInChI=1S/C12H11N3O6/c1-6(16)11(7(2)17)14-13-9-4-3-8(12(18)19)5-10(9)15(20)21/h3-5,16H,1-2H3,(H,18,19)/p-1/b11-6-,14-13+
InChIKeyCYHQIGQWNCESOT-MVKBROMJSA-M
MW292.23 g/mol
LogP1.56
Rot. Bonds5

About (Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate

(Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate (PubChem CID 135696460) has the molecular formula C12H10N3O6- and a molecular weight of 292.23 g/mol. Its IUPAC name is (Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate.

Molecular Properties

Compound Name(Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate
PubChem CID135696460
Molecular FormulaC12H10N3O6-
Molecular Weight292.23 g/mol
Exact Mass292.06
IUPAC Name(Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate
SMILESCC(=O)C(/N=N/c1ccc(C(=O)O)cc1[N+](=O)[O-])=C(\C)[O-]
InChIInChI=1S/C12H11N3O6/c1-6(16)11(7(2)17)14-13-9-4-3-8(12(18)19)5-10(9)15(20)21/h3-5,16H,1-2H3,(H,18,19)/p-1/b11-6-,14-13+
InChIKeyCYHQIGQWNCESOT-MVKBROMJSA-M
XLogP1.56
TPSA145.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid
CID 177428286
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid
CID 157049184
(E)-3-hydroxy-2-[(4-methoxy-2-nitrophenyl)diazenyl]-N-methylbut-2-enamide
CID 135624063
3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid
CID 113219180
methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135404772
(E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 177489426
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate
CID 135417170
4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate
CID 152777341
3-(methylamino)-4-nitrobenzoic acid
CID 22184623

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate?
The IUPAC name of (Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate (CID 135696460) is (Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate.
What is the SMILES notation for (Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate?
The canonical SMILES for (Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate is CC(=O)C(/N=N/c1ccc(C(=O)O)cc1[N+](=O)[O-])=C(\C)[O-].
What is the InChIKey of (Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate?
The InChIKey is CYHQIGQWNCESOT-MVKBROMJSA-M. The full InChI is InChI=1S/C12H11N3O6/c1-6(16)11(7(2)17)14-13-9-4-3-8(12(18)19)5-10(9)15(20)21/h3-5,16H,1-2H3,(H,18,19)/p-1/b11-6-,14-13+.
What are the key properties of (Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate?
(Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate has a molecular weight of 292.23 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate is sourced from PubChem (CID 135696460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).