3-amino-5-phosphonobenzoic acid

C7H8NO5P — CID 129396630

IUPAC3-amino-5-phosphonobenzoic acid
SMILESNc1cc(C(=O)O)cc(P(=O)(O)O)c1
InChIInChI=1S/C7H8NO5P/c8-5-1-4(7(9)10)2-6(3-5)14(11,12)13/h1-3H,8H2,(H,9,10)(H2,11,12,13)
InChIKeyVKNHHHWIVFVXCJ-UHFFFAOYSA-N
MW217.12 g/mol
LogP-0.23
Rot. Bonds2

About 3-amino-5-phosphonobenzoic acid

3-amino-5-phosphonobenzoic acid (PubChem CID 129396630) has the molecular formula C7H8NO5P and a molecular weight of 217.12 g/mol. Its IUPAC name is 3-amino-5-phosphonobenzoic acid.

Molecular Properties

Compound Name3-amino-5-phosphonobenzoic acid
PubChem CID129396630
Molecular FormulaC7H8NO5P
Molecular Weight217.12 g/mol
Exact Mass217.01
IUPAC Name3-amino-5-phosphonobenzoic acid
SMILESNc1cc(C(=O)O)cc(P(=O)(O)O)c1
InChIInChI=1S/C7H8NO5P/c8-5-1-4(7(9)10)2-6(3-5)14(11,12)13/h1-3H,8H2,(H,9,10)(H2,11,12,13)
InChIKeyVKNHHHWIVFVXCJ-UHFFFAOYSA-N
XLogP-0.23
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.12
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-diaminobenzoic acid;hydrochloride
CID 43835047
5-aminobenzene-1,3-dicarboxylic acid;zinc
CID 174938502
disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride
CID 173081060
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
CID 142851105
3-amino-5-hydroxybenzoic acid;fluoromethane
CID 143667983
3-amino-5-carbonoperoxoylbenzoic acid
CID 58876276
3-amino-5-azidobenzoic acid
CID 102105505
4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid
CID 170897746
3-amino-5-(trifluoromethyl)benzoic acid;ethane
CID 144657223
3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid
CID 139816364
5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
CID 159545650
3-amino-5-(2-carboxyethenyl)benzoic acid
CID 169460729

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-phosphonobenzoic acid?
The IUPAC name of 3-amino-5-phosphonobenzoic acid (CID 129396630) is 3-amino-5-phosphonobenzoic acid.
What is the SMILES notation for 3-amino-5-phosphonobenzoic acid?
The canonical SMILES for 3-amino-5-phosphonobenzoic acid is Nc1cc(C(=O)O)cc(P(=O)(O)O)c1.
What is the InChIKey of 3-amino-5-phosphonobenzoic acid?
The InChIKey is VKNHHHWIVFVXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8NO5P/c8-5-1-4(7(9)10)2-6(3-5)14(11,12)13/h1-3H,8H2,(H,9,10)(H2,11,12,13).
What are the key properties of 3-amino-5-phosphonobenzoic acid?
3-amino-5-phosphonobenzoic acid has a molecular weight of 217.12 g/mol, XLogP of -0.23, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-phosphonobenzoic acid is sourced from PubChem (CID 129396630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).