3-amino-5-(5-chloro-2-pyridinyl)benzoic acid

C12H9ClN2O2 — CID 143600435

IUPAC3-amino-5-(5-chloro-2-pyridinyl)benzoic acid
SMILESNc1cc(C(=O)O)cc(-c2ccc(Cl)cn2)c1
InChIInChI=1S/C12H9ClN2O2/c13-9-1-2-11(15-6-9)7-3-8(12(16)17)5-10(14)4-7/h1-6H,14H2,(H,16,17)
InChIKeyKUBQSAXEBSTXMS-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.68
Rot. Bonds2

About 3-amino-5-(5-chloro-2-pyridinyl)benzoic acid

3-amino-5-(5-chloro-2-pyridinyl)benzoic acid (PubChem CID 143600435) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 3-amino-5-(5-chloro-2-pyridinyl)benzoic acid.

Molecular Properties

Compound Name3-amino-5-(5-chloro-2-pyridinyl)benzoic acid
PubChem CID143600435
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name3-amino-5-(5-chloro-2-pyridinyl)benzoic acid
SMILESNc1cc(C(=O)O)cc(-c2ccc(Cl)cn2)c1
InChIInChI=1S/C12H9ClN2O2/c13-9-1-2-11(15-6-9)7-3-8(12(16)17)5-10(14)4-7/h1-6H,14H2,(H,16,17)
InChIKeyKUBQSAXEBSTXMS-UHFFFAOYSA-N
XLogP2.68
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-5-(5-chloro-2-pyridinyl)benzoic acid?
The IUPAC name of 3-amino-5-(5-chloro-2-pyridinyl)benzoic acid (CID 143600435) is 3-amino-5-(5-chloro-2-pyridinyl)benzoic acid.
What is the SMILES notation for 3-amino-5-(5-chloro-2-pyridinyl)benzoic acid?
The canonical SMILES for 3-amino-5-(5-chloro-2-pyridinyl)benzoic acid is Nc1cc(C(=O)O)cc(-c2ccc(Cl)cn2)c1.
What is the InChIKey of 3-amino-5-(5-chloro-2-pyridinyl)benzoic acid?
The InChIKey is KUBQSAXEBSTXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c13-9-1-2-11(15-6-9)7-3-8(12(16)17)5-10(14)4-7/h1-6H,14H2,(H,16,17).
What are the key properties of 3-amino-5-(5-chloro-2-pyridinyl)benzoic acid?
3-amino-5-(5-chloro-2-pyridinyl)benzoic acid has a molecular weight of 248.67 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(5-chloro-2-pyridinyl)benzoic acid is sourced from PubChem (CID 143600435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).