2-aminobenzoic acid;2-aminophenol

C13H14N2O3 — CID 23062986

IUPAC2-aminobenzoic acid;2-aminophenol
SMILESNc1ccccc1C(=O)O.Nc1ccccc1O
InChIInChI=1S/C7H7NO2.C6H7NO/c8-6-4-2-1-3-5(6)7(9)10;7-5-3-1-2-4-6(5)8/h1-4H,8H2,(H,9,10);1-4,8H,7H2
InChIKeyLTCQXZBALZQEAG-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.94
Rot. Bonds1

About 2-aminobenzoic acid;2-aminophenol

2-aminobenzoic acid;2-aminophenol (PubChem CID 23062986) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-aminobenzoic acid;2-aminophenol.

Molecular Properties

Compound Name2-aminobenzoic acid;2-aminophenol
PubChem CID23062986
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-aminobenzoic acid;2-aminophenol
SMILESNc1ccccc1C(=O)O.Nc1ccccc1O
InChIInChI=1S/C7H7NO2.C6H7NO/c8-6-4-2-1-3-5(6)7(9)10;7-5-3-1-2-4-6(5)8/h1-4H,8H2,(H,9,10);1-4,8H,7H2
InChIKeyLTCQXZBALZQEAG-UHFFFAOYSA-N
XLogP1.94
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-aminobenzoic acid);nickel
CID 73156847
CID 172796646
CID 172796646
2-aminobenzoic acid;azane
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2-aminobenzoic acid;hydrate
CID 70144361
2-aminobenzoic acid;urea
CID 158027537
2-aminobenzoic acid;carbamic acid;hydrochloride
CID 67293810
3-aminonaphthalene-2-carboxylic acid;2-aminophenol
CID 70253248
2-aminobenzoic acid;propanoic acid
CID 67067565
3-amino-2-hydroxybenzoic acid;2-hydroxybenzoic acid
CID 157279139
2-aminobenzoic acid;N,N-diethylethanamine
CID 69228024
benzene-1,2-diol;phthalic acid
CID 160861167
benzene-1,4-diamine;2-hydroxybenzoic acid
CID 162016766

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoic acid;2-aminophenol?
The IUPAC name of 2-aminobenzoic acid;2-aminophenol (CID 23062986) is 2-aminobenzoic acid;2-aminophenol.
What is the SMILES notation for 2-aminobenzoic acid;2-aminophenol?
The canonical SMILES for 2-aminobenzoic acid;2-aminophenol is Nc1ccccc1C(=O)O.Nc1ccccc1O.
What is the InChIKey of 2-aminobenzoic acid;2-aminophenol?
The InChIKey is LTCQXZBALZQEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C6H7NO/c8-6-4-2-1-3-5(6)7(9)10;7-5-3-1-2-4-6(5)8/h1-4H,8H2,(H,9,10);1-4,8H,7H2.
What are the key properties of 2-aminobenzoic acid;2-aminophenol?
2-aminobenzoic acid;2-aminophenol has a molecular weight of 246.27 g/mol, XLogP of 1.94, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;2-aminophenol is sourced from PubChem (CID 23062986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).