5-(4-hydroxyanilino)benzene-1,3-dicarboxylic acid

C14H11NO5 — CID 118352492

IUPAC5-(4-hydroxyanilino)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Nc2ccc(O)cc2)cc(C(=O)O)c1
InChIInChI=1S/C14H11NO5/c16-12-3-1-10(2-4-12)15-11-6-8(13(17)18)5-9(7-11)14(19)20/h1-7,15-16H,(H,17,18)(H,19,20)
InChIKeyWNFSHUXCGUIPKH-UHFFFAOYSA-N
MW273.24 g/mol
LogP2.53
Rot. Bonds4

About 5-(4-hydroxyanilino)benzene-1,3-dicarboxylic acid

5-(4-hydroxyanilino)benzene-1,3-dicarboxylic acid (PubChem CID 118352492) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is 5-(4-hydroxyanilino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(4-hydroxyanilino)benzene-1,3-dicarboxylic acid
PubChem CID118352492
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name5-(4-hydroxyanilino)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Nc2ccc(O)cc2)cc(C(=O)O)c1
InChIInChI=1S/C14H11NO5/c16-12-3-1-10(2-4-12)15-11-6-8(13(17)18)5-9(7-11)14(19)20/h1-7,15-16H,(H,17,18)(H,19,20)
InChIKeyWNFSHUXCGUIPKH-UHFFFAOYSA-N
XLogP2.53
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy(11C)benzoic acid
CID 11275035
4-hydroxybenzoic acid;silver
CID 88784168
4-hydroxybenzoic acid;decahydrate
CID 140502755
4-hydroxybenzoic acid;tetrahydrate
CID 158154319
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
4-(3-bromoanilino)benzoic acid
CID 55049149
2,6-dichloro-4-(4-hydroxyanilino)phenol
CID 622906
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
benzene-1,4-diol;benzoic acid
CID 67019242

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyanilino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(4-hydroxyanilino)benzene-1,3-dicarboxylic acid (CID 118352492) is 5-(4-hydroxyanilino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(4-hydroxyanilino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(4-hydroxyanilino)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(Nc2ccc(O)cc2)cc(C(=O)O)c1.
What is the InChIKey of 5-(4-hydroxyanilino)benzene-1,3-dicarboxylic acid?
The InChIKey is WNFSHUXCGUIPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5/c16-12-3-1-10(2-4-12)15-11-6-8(13(17)18)5-9(7-11)14(19)20/h1-7,15-16H,(H,17,18)(H,19,20).
What are the key properties of 5-(4-hydroxyanilino)benzene-1,3-dicarboxylic acid?
5-(4-hydroxyanilino)benzene-1,3-dicarboxylic acid has a molecular weight of 273.24 g/mol, XLogP of 2.53, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyanilino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 118352492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).