3,4-diamino-2-phosphonobenzoic acid

C7H9N2O5P — CID 66809110

IUPAC3,4-diamino-2-phosphonobenzoic acid
SMILESNc1ccc(C(=O)O)c(P(=O)(O)O)c1N
InChIInChI=1S/C7H9N2O5P/c8-4-2-1-3(7(10)11)6(5(4)9)15(12,13)14/h1-2H,8-9H2,(H,10,11)(H2,12,13,14)
InChIKeyGLXIEUJCQVAFHH-UHFFFAOYSA-N
MW232.13 g/mol
LogP-0.65
Rot. Bonds2

About 3,4-diamino-2-phosphonobenzoic acid

3,4-diamino-2-phosphonobenzoic acid (PubChem CID 66809110) has the molecular formula C7H9N2O5P and a molecular weight of 232.13 g/mol. Its IUPAC name is 3,4-diamino-2-phosphonobenzoic acid.

Molecular Properties

Compound Name3,4-diamino-2-phosphonobenzoic acid
PubChem CID66809110
Molecular FormulaC7H9N2O5P
Molecular Weight232.13 g/mol
Exact Mass232.02
IUPAC Name3,4-diamino-2-phosphonobenzoic acid
SMILESNc1ccc(C(=O)O)c(P(=O)(O)O)c1N
InChIInChI=1S/C7H9N2O5P/c8-4-2-1-3(7(10)11)6(5(4)9)15(12,13)14/h1-2H,8-9H2,(H,10,11)(H2,12,13,14)
InChIKeyGLXIEUJCQVAFHH-UHFFFAOYSA-N
XLogP-0.65
TPSA146.87 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.13
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-2-phosphonobenzoic acid?
The IUPAC name of 3,4-diamino-2-phosphonobenzoic acid (CID 66809110) is 3,4-diamino-2-phosphonobenzoic acid.
What is the SMILES notation for 3,4-diamino-2-phosphonobenzoic acid?
The canonical SMILES for 3,4-diamino-2-phosphonobenzoic acid is Nc1ccc(C(=O)O)c(P(=O)(O)O)c1N.
What is the InChIKey of 3,4-diamino-2-phosphonobenzoic acid?
The InChIKey is GLXIEUJCQVAFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N2O5P/c8-4-2-1-3(7(10)11)6(5(4)9)15(12,13)14/h1-2H,8-9H2,(H,10,11)(H2,12,13,14).
What are the key properties of 3,4-diamino-2-phosphonobenzoic acid?
3,4-diamino-2-phosphonobenzoic acid has a molecular weight of 232.13 g/mol, XLogP of -0.65, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-2-phosphonobenzoic acid is sourced from PubChem (CID 66809110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).