3-aminobenzoic acid;hydrochloride

C7H8ClNO2 — CID 3084218

IUPAC3-aminobenzoic acid;hydrochloride
SMILESCl.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C7H7NO2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,8H2,(H,9,10);1H
InChIKeyPTTMMENRLMBXGK-UHFFFAOYSA-N
MW173.60 g/mol
LogP1.39
Rot. Bonds1

About 3-aminobenzoic acid;hydrochloride

3-aminobenzoic acid;hydrochloride (PubChem CID 3084218) has the molecular formula C7H8ClNO2 and a molecular weight of 173.60 g/mol. Its IUPAC name is 3-aminobenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-aminobenzoic acid;hydrochloride
PubChem CID3084218
Molecular FormulaC7H8ClNO2
Molecular Weight173.60 g/mol
Exact Mass173.02
IUPAC Name3-aminobenzoic acid;hydrochloride
SMILESCl.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C7H7NO2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,8H2,(H,9,10);1H
InChIKeyPTTMMENRLMBXGK-UHFFFAOYSA-N
XLogP1.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminobenzoic acid;hydrochloride?
The IUPAC name of 3-aminobenzoic acid;hydrochloride (CID 3084218) is 3-aminobenzoic acid;hydrochloride.
What is the SMILES notation for 3-aminobenzoic acid;hydrochloride?
The canonical SMILES for 3-aminobenzoic acid;hydrochloride is Cl.Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-aminobenzoic acid;hydrochloride?
The InChIKey is PTTMMENRLMBXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,8H2,(H,9,10);1H.
What are the key properties of 3-aminobenzoic acid;hydrochloride?
3-aminobenzoic acid;hydrochloride has a molecular weight of 173.60 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzoic acid;hydrochloride is sourced from PubChem (CID 3084218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).