4,6-diaminobenzene-1,3-dicarboxylic acid

C8H8N2O4 — CID 3434119

IUPAC4,6-diaminobenzene-1,3-dicarboxylic acid
SMILESNc1cc(N)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C8H8N2O4/c9-5-2-6(10)4(8(13)14)1-3(5)7(11)12/h1-2H,9-10H2,(H,11,12)(H,13,14)
InChIKeyILPDVOFDSNNCNY-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.25
Rot. Bonds2

About 4,6-diaminobenzene-1,3-dicarboxylic acid

4,6-diaminobenzene-1,3-dicarboxylic acid (PubChem CID 3434119) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 4,6-diaminobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,6-diaminobenzene-1,3-dicarboxylic acid
PubChem CID3434119
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name4,6-diaminobenzene-1,3-dicarboxylic acid
SMILESNc1cc(N)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C8H8N2O4/c9-5-2-6(10)4(8(13)14)1-3(5)7(11)12/h1-2H,9-10H2,(H,11,12)(H,13,14)
InChIKeyILPDVOFDSNNCNY-UHFFFAOYSA-N
XLogP0.25
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-diaminobenzene-1,3-dicarboxylic acid?
The IUPAC name of 4,6-diaminobenzene-1,3-dicarboxylic acid (CID 3434119) is 4,6-diaminobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,6-diaminobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,6-diaminobenzene-1,3-dicarboxylic acid is Nc1cc(N)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4,6-diaminobenzene-1,3-dicarboxylic acid?
The InChIKey is ILPDVOFDSNNCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c9-5-2-6(10)4(8(13)14)1-3(5)7(11)12/h1-2H,9-10H2,(H,11,12)(H,13,14).
What are the key properties of 4,6-diaminobenzene-1,3-dicarboxylic acid?
4,6-diaminobenzene-1,3-dicarboxylic acid has a molecular weight of 196.16 g/mol, XLogP of 0.25, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diaminobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 3434119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).