amino 2,3-diaminobenzoate

C7H9N3O2 — CID 66872276

IUPACamino 2,3-diaminobenzoate
SMILESNOC(=O)c1cccc(N)c1N
InChIInChI=1S/C7H9N3O2/c8-5-3-1-2-4(6(5)9)7(11)12-10/h1-3H,8-10H2
InChIKeySMXAWAJOSVYFPU-UHFFFAOYSA-N
MW167.17 g/mol
LogP-0.12
Rot. Bonds1

About amino 2,3-diaminobenzoate

amino 2,3-diaminobenzoate (PubChem CID 66872276) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is amino 2,3-diaminobenzoate.

Molecular Properties

Compound Nameamino 2,3-diaminobenzoate
PubChem CID66872276
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Nameamino 2,3-diaminobenzoate
SMILESNOC(=O)c1cccc(N)c1N
InChIInChI=1S/C7H9N3O2/c8-5-3-1-2-4(6(5)9)7(11)12-10/h1-3H,8-10H2
InChIKeySMXAWAJOSVYFPU-UHFFFAOYSA-N
XLogP-0.12
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-diaminobenzamide;hydrochloride
CID 118989521
2,3-diaminobenzamide;dihydrochloride
CID 53422807
amino 2-hydroxybenzoate
CID 12598418
2,3-diaminobenzohydrazide
CID 54556928
1-(2,3-diaminophenyl)-2-phenylethane-1,2-dione
CID 18936582
1-(2,3-diaminophenyl)propan-1-one
CID 14773132
amino 2-bromo-3-methylbenzoate
CID 174814289
tetrakis(2-aminooxycarbonylbenzoate);zirconium(4+)
CID 175454491
2,3-diamino-N,N-di(propan-2-yl)benzamide
CID 54534997
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
3-amino-2-aminooxybenzoic acid
CID 54335840

Frequently Asked Questions

What is the IUPAC name of amino 2,3-diaminobenzoate?
The IUPAC name of amino 2,3-diaminobenzoate (CID 66872276) is amino 2,3-diaminobenzoate.
What is the SMILES notation for amino 2,3-diaminobenzoate?
The canonical SMILES for amino 2,3-diaminobenzoate is NOC(=O)c1cccc(N)c1N.
What is the InChIKey of amino 2,3-diaminobenzoate?
The InChIKey is SMXAWAJOSVYFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c8-5-3-1-2-4(6(5)9)7(11)12-10/h1-3H,8-10H2.
What are the key properties of amino 2,3-diaminobenzoate?
amino 2,3-diaminobenzoate has a molecular weight of 167.17 g/mol, XLogP of -0.12, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2,3-diaminobenzoate is sourced from PubChem (CID 66872276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).