3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid

C12H12N2O5 — CID 177428286

IUPAC3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid
SMILESCC(=O)C(/N=N/c1ccc(C(=O)O)cc1O)=C(/C)O
InChIInChI=1S/C12H12N2O5/c1-6(15)11(7(2)16)14-13-9-4-3-8(12(18)19)5-10(9)17/h3-5,15,17H,1-2H3,(H,18,19)/b11-6+,14-13+
InChIKeyWSBIKGKJPQWWGD-PZZTXHOCSA-N
MW264.24 g/mol
LogP2.55
Rot. Bonds4

About 3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid

3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid (PubChem CID 177428286) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid
PubChem CID177428286
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid
SMILESCC(=O)C(/N=N/c1ccc(C(=O)O)cc1O)=C(/C)O
InChIInChI=1S/C12H12N2O5/c1-6(15)11(7(2)16)14-13-9-4-3-8(12(18)19)5-10(9)17/h3-5,15,17H,1-2H3,(H,18,19)/b11-6+,14-13+
InChIKeyWSBIKGKJPQWWGD-PZZTXHOCSA-N
XLogP2.55
TPSA119.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.55
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

(Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate
CID 135696460
3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135496450
(Z)-3-[(2,6-difluorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135411653
(E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 177489426
(Z)-4-hydroxy-3-[[3-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]diazenyl]pent-3-en-2-one
CID 177384143
3-hydroxy-4-[(7-hydroxy-2-methylnaphthalen-1-yl)diazenyl]benzoic acid
CID 152793976
[2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]arsonic acid
CID 137183643
benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
(Z)-3-[(3-chlorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135868221
(Z)-3-[(3-fluorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135672253
(Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one
CID 135671312

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid?
The IUPAC name of 3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid (CID 177428286) is 3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid is CC(=O)C(/N=N/c1ccc(C(=O)O)cc1O)=C(/C)O.
What is the InChIKey of 3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid?
The InChIKey is WSBIKGKJPQWWGD-PZZTXHOCSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-6(15)11(7(2)16)14-13-9-4-3-8(12(18)19)5-10(9)17/h3-5,15,17H,1-2H3,(H,18,19)/b11-6+,14-13+.
What are the key properties of 3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid?
3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid has a molecular weight of 264.24 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid is sourced from PubChem (CID 177428286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).