4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid

C16H12N2O7 — CID 174516752

IUPAC4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid
SMILESCc1cc(/N=N/c2ccc(C(=O)O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIInChI=1S/C16H12N2O7/c1-7-4-9(6-12(13(7)19)16(24)25)18-17-8-2-3-10(14(20)21)11(5-8)15(22)23/h2-6,19H,1H3,(H,20,21)(H,22,23)(H,24,25)/b18-17+
InChIKeyHZRGSJDXIANNNO-ISLYRVAYSA-N
MW344.28 g/mol
LogP3.21
Rot. Bonds5

About 4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid

4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid (PubChem CID 174516752) has the molecular formula C16H12N2O7 and a molecular weight of 344.28 g/mol. Its IUPAC name is 4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid.

Molecular Properties

Compound Name4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid
PubChem CID174516752
Molecular FormulaC16H12N2O7
Molecular Weight344.28 g/mol
Exact Mass344.06
IUPAC Name4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid
SMILESCc1cc(/N=N/c2ccc(C(=O)O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIInChI=1S/C16H12N2O7/c1-7-4-9(6-12(13(7)19)16(24)25)18-17-8-2-3-10(14(20)21)11(5-8)15(22)23/h2-6,19H,1H3,(H,20,21)(H,22,23)(H,24,25)/b18-17+
InChIKeyHZRGSJDXIANNNO-ISLYRVAYSA-N
XLogP3.21
TPSA156.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-chloro-4-methylphenyl)diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 136794336
5-azido-2-hydroxy-3-methylbenzoic acid
CID 138740982
4-[[4-[[4-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2,6-dimethylphenol
CID 136901382
2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate
CID 135503315
5-formyl-2-hydroxy-3-methylbenzoic acid
CID 158743279
4-[(4-carboxy-3-chlorophenyl)diazenyl]-2-chlorobenzoic acid
CID 21276031
4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid
CID 87859075
4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid
CID 146651558
5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 136714793
3-bromo-2,4-dihydroxy-5-methylbenzoic acid
CID 84803245
4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 167289773
4-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]phthalic acid
CID 135783962

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid?
The IUPAC name of 4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid (CID 174516752) is 4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid.
What is the SMILES notation for 4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid?
The canonical SMILES for 4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid is Cc1cc(/N=N/c2ccc(C(=O)O)c(C(=O)O)c2)cc(C(=O)O)c1O.
What is the InChIKey of 4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid?
The InChIKey is HZRGSJDXIANNNO-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H12N2O7/c1-7-4-9(6-12(13(7)19)16(24)25)18-17-8-2-3-10(14(20)21)11(5-8)15(22)23/h2-6,19H,1H3,(H,20,21)(H,22,23)(H,24,25)/b18-17+.
What are the key properties of 4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid?
4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid has a molecular weight of 344.28 g/mol, XLogP of 3.21, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid is sourced from PubChem (CID 174516752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).