2-aminobenzoic acid;azane

C7H13N3O2 — CID 21425790

IUPAC2-aminobenzoic acid;azane
SMILESN.N.Nc1ccccc1C(=O)O
InChIInChI=1S/C7H7NO2.2H3N/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4H,8H2,(H,9,10);2*1H3
InChIKeyAKJUOAVTIDJPKY-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.29
Rot. Bonds1

About 2-aminobenzoic acid;azane

2-aminobenzoic acid;azane (PubChem CID 21425790) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-aminobenzoic acid;azane.

Molecular Properties

Compound Name2-aminobenzoic acid;azane
PubChem CID21425790
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name2-aminobenzoic acid;azane
SMILESN.N.Nc1ccccc1C(=O)O
InChIInChI=1S/C7H7NO2.2H3N/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4H,8H2,(H,9,10);2*1H3
InChIKeyAKJUOAVTIDJPKY-UHFFFAOYSA-N
XLogP1.29
TPSA133.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoic acid;azane?
The IUPAC name of 2-aminobenzoic acid;azane (CID 21425790) is 2-aminobenzoic acid;azane.
What is the SMILES notation for 2-aminobenzoic acid;azane?
The canonical SMILES for 2-aminobenzoic acid;azane is N.N.Nc1ccccc1C(=O)O.
What is the InChIKey of 2-aminobenzoic acid;azane?
The InChIKey is AKJUOAVTIDJPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.2H3N/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4H,8H2,(H,9,10);2*1H3.
What are the key properties of 2-aminobenzoic acid;azane?
2-aminobenzoic acid;azane has a molecular weight of 171.20 g/mol, XLogP of 1.29, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;azane is sourced from PubChem (CID 21425790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).