4-(hydroxyiminomethyl)benzene-1,3-dicarboxylic acid

C9H7NO5 — CID 143094529

IUPAC4-(hydroxyiminomethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C=NO)c(C(=O)O)c1
InChIInChI=1S/C9H7NO5/c11-8(12)5-1-2-6(4-10-15)7(3-5)9(13)14/h1-4,15H,(H,11,12)(H,13,14)
InChIKeyKXPCPKACXFXNTP-UHFFFAOYSA-N
MW209.16 g/mol
LogP0.89
Rot. Bonds3

About 4-(hydroxyiminomethyl)benzene-1,3-dicarboxylic acid

4-(hydroxyiminomethyl)benzene-1,3-dicarboxylic acid (PubChem CID 143094529) has the molecular formula C9H7NO5 and a molecular weight of 209.16 g/mol. Its IUPAC name is 4-(hydroxyiminomethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(hydroxyiminomethyl)benzene-1,3-dicarboxylic acid
PubChem CID143094529
Molecular FormulaC9H7NO5
Molecular Weight209.16 g/mol
Exact Mass209.03
IUPAC Name4-(hydroxyiminomethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C=NO)c(C(=O)O)c1
InChIInChI=1S/C9H7NO5/c11-8(12)5-1-2-6(4-10-15)7(3-5)9(13)14/h1-4,15H,(H,11,12)(H,13,14)
InChIKeyKXPCPKACXFXNTP-UHFFFAOYSA-N
XLogP0.89
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,4-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid
CID 141181018
4-(3-hydroxyprop-1-enyl)benzene-1,3-dicarboxylic acid
CID 169454037
3-[(E)-hydroxyiminomethyl]-2H-indazole-5-carboxylic acid
CID 155646496
4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid
CID 170484358
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
4-[(E)-[(E)-(4-carboxy-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]-3-hydroxybenzoic acid
CID 149356040
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid
CID 136948222
2-carboxy-6-(hydroxyiminomethyl)phenolate
CID 135480902
2-ethenylterephthalic acid
CID 21087698
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
sodium 2,4-dicarboxyphenolate
CID 159837316

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxyiminomethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(hydroxyiminomethyl)benzene-1,3-dicarboxylic acid (CID 143094529) is 4-(hydroxyiminomethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(hydroxyiminomethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(hydroxyiminomethyl)benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(C=NO)c(C(=O)O)c1.
What is the InChIKey of 4-(hydroxyiminomethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is KXPCPKACXFXNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5/c11-8(12)5-1-2-6(4-10-15)7(3-5)9(13)14/h1-4,15H,(H,11,12)(H,13,14).
What are the key properties of 4-(hydroxyiminomethyl)benzene-1,3-dicarboxylic acid?
4-(hydroxyiminomethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 209.16 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyiminomethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 143094529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).