2-aminobenzoic acid;hydrate

C7H9NO3 — CID 70144361

IUPAC2-aminobenzoic acid;hydrate
SMILESNc1ccccc1C(=O)O.O
InChIInChI=1S/C7H7NO2.H2O/c8-6-4-2-1-3-5(6)7(9)10;/h1-4H,8H2,(H,9,10);1H2
InChIKeyITGOYZULDKNWIS-UHFFFAOYSA-N
MW155.15 g/mol
LogP0.14
Rot. Bonds1

About 2-aminobenzoic acid;hydrate

2-aminobenzoic acid;hydrate (PubChem CID 70144361) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 2-aminobenzoic acid;hydrate.

Molecular Properties

Compound Name2-aminobenzoic acid;hydrate
PubChem CID70144361
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name2-aminobenzoic acid;hydrate
SMILESNc1ccccc1C(=O)O.O
InChIInChI=1S/C7H7NO2.H2O/c8-6-4-2-1-3-5(6)7(9)10;/h1-4H,8H2,(H,9,10);1H2
InChIKeyITGOYZULDKNWIS-UHFFFAOYSA-N
XLogP0.14
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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;hydrate?
The IUPAC name of 2-aminobenzoic acid;hydrate (CID 70144361) is 2-aminobenzoic acid;hydrate.
What is the SMILES notation for 2-aminobenzoic acid;hydrate?
The canonical SMILES for 2-aminobenzoic acid;hydrate is Nc1ccccc1C(=O)O.O.
What is the InChIKey of 2-aminobenzoic acid;hydrate?
The InChIKey is ITGOYZULDKNWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.H2O/c8-6-4-2-1-3-5(6)7(9)10;/h1-4H,8H2,(H,9,10);1H2.
What are the key properties of 2-aminobenzoic acid;hydrate?
2-aminobenzoic acid;hydrate has a molecular weight of 155.15 g/mol, XLogP of 0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;hydrate is sourced from PubChem (CID 70144361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).