3-aminobenzoate

C7H6NO2- — CID 3014145

IUPAC3-aminobenzoate
SMILESNc1cccc(C(=O)[O-])c1
InChIInChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1
InChIKeyXFDUHJPVQKIXHO-UHFFFAOYSA-M
MW136.13 g/mol
LogP-0.37
Rot. Bonds1

About 3-aminobenzoate

3-aminobenzoate (PubChem CID 3014145) has the molecular formula C7H6NO2- and a molecular weight of 136.13 g/mol. Its IUPAC name is 3-aminobenzoate.

Molecular Properties

Compound Name3-aminobenzoate
PubChem CID3014145
Molecular FormulaC7H6NO2-
Molecular Weight136.13 g/mol
Exact Mass136.04
IUPAC Name3-aminobenzoate
SMILESNc1cccc(C(=O)[O-])c1
InChIInChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1
InChIKeyXFDUHJPVQKIXHO-UHFFFAOYSA-M
XLogP-0.37
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.13
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Anthranilic Acid
CID 227
4-Aminobenzoic Acid
CID 978
Methyl Anthranilate
CID 8635
Ethyl 3-aminobenzoate
CID 11400
3-Aminobenzoic Acid
CID 7419
3-Nitrobenzoic acid
CID 8497
3,5-Diaminobenzoic acid
CID 12062
Aminobenzoate Potassium
CID 23663628
Sodium 4-aminobenzoate
CID 517441
4-Aminobenzoate
CID 4876
Methyl 4-aminobenzoate
CID 12082
Anthranilate
CID 5459842

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzoate?
The IUPAC name of 3-aminobenzoate (CID 3014145) is 3-aminobenzoate.
What is the SMILES notation for 3-aminobenzoate?
The canonical SMILES for 3-aminobenzoate is Nc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-aminobenzoate?
The InChIKey is XFDUHJPVQKIXHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1.
What are the key properties of 3-aminobenzoate?
3-aminobenzoate has a molecular weight of 136.13 g/mol, XLogP of -0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzoate is sourced from PubChem (CID 3014145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).