3,5-diaminobenzoic acid

C7H8N2O2 — CID 12062

IUPAC3,5-diaminobenzoic acid
SMILESNc1cc(N)cc(C(=O)O)c1
InChIInChI=1S/C7H8N2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,8-9H2,(H,10,11)
InChIKeyUENRXLSRMCSUSN-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.55
Rot. Bonds1

About 3,5-diaminobenzoic acid

3,5-diaminobenzoic acid (PubChem CID 12062) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is 3,5-diaminobenzoic acid.

Molecular Properties

Compound Name3,5-diaminobenzoic acid
PubChem CID12062
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Name3,5-diaminobenzoic acid
SMILESNc1cc(N)cc(C(=O)O)c1
InChIInChI=1S/C7H8N2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,8-9H2,(H,10,11)
InChIKeyUENRXLSRMCSUSN-UHFFFAOYSA-N
XLogP0.55
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diaminobenzoic acid?
The IUPAC name of 3,5-diaminobenzoic acid (CID 12062) is 3,5-diaminobenzoic acid.
What is the SMILES notation for 3,5-diaminobenzoic acid?
The canonical SMILES for 3,5-diaminobenzoic acid is Nc1cc(N)cc(C(=O)O)c1.
What is the InChIKey of 3,5-diaminobenzoic acid?
The InChIKey is UENRXLSRMCSUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,8-9H2,(H,10,11).
What are the key properties of 3,5-diaminobenzoic acid?
3,5-diaminobenzoic acid has a molecular weight of 152.15 g/mol, XLogP of 0.55, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diaminobenzoic acid is sourced from PubChem (CID 12062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).