3-amino-2-carboxybenzoate

C8H6NO4- — CID 58908240

IUPAC3-amino-2-carboxybenzoate
SMILESNc1cccc(C(=O)[O-])c1C(=O)O
InChIInChI=1S/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)/p-1
InChIKeyWGLQHUKCXBXUDV-UHFFFAOYSA-M
MW180.14 g/mol
LogP-0.67
Rot. Bonds2

About 3-amino-2-carboxybenzoate

3-amino-2-carboxybenzoate (PubChem CID 58908240) has the molecular formula C8H6NO4- and a molecular weight of 180.14 g/mol. Its IUPAC name is 3-amino-2-carboxybenzoate.

Molecular Properties

Compound Name3-amino-2-carboxybenzoate
PubChem CID58908240
Molecular FormulaC8H6NO4-
Molecular Weight180.14 g/mol
Exact Mass180.03
IUPAC Name3-amino-2-carboxybenzoate
SMILESNc1cccc(C(=O)[O-])c1C(=O)O
InChIInChI=1S/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)/p-1
InChIKeyWGLQHUKCXBXUDV-UHFFFAOYSA-M
XLogP-0.67
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-amino-2-carboxybenzoate?
The IUPAC name of 3-amino-2-carboxybenzoate (CID 58908240) is 3-amino-2-carboxybenzoate.
What is the SMILES notation for 3-amino-2-carboxybenzoate?
The canonical SMILES for 3-amino-2-carboxybenzoate is Nc1cccc(C(=O)[O-])c1C(=O)O.
What is the InChIKey of 3-amino-2-carboxybenzoate?
The InChIKey is WGLQHUKCXBXUDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)/p-1.
What are the key properties of 3-amino-2-carboxybenzoate?
3-amino-2-carboxybenzoate has a molecular weight of 180.14 g/mol, XLogP of -0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-carboxybenzoate is sourced from PubChem (CID 58908240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).