3-[(2-chloro-3-pyridinyl)amino]benzoic acid

C12H9ClN2O2 — CID 71564651

IUPAC3-[(2-chloro-3-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2cccnc2Cl)c1
InChIInChI=1S/C12H9ClN2O2/c13-11-10(5-2-6-14-11)15-9-4-1-3-8(7-9)12(16)17/h1-7,15H,(H,16,17)
InChIKeyQAKUNHXDWAWYHZ-UHFFFAOYSA-N
MW248.67 g/mol
LogP3.18
Rot. Bonds3

About 3-[(2-chloro-3-pyridinyl)amino]benzoic acid

3-[(2-chloro-3-pyridinyl)amino]benzoic acid (PubChem CID 71564651) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 3-[(2-chloro-3-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-chloro-3-pyridinyl)amino]benzoic acid
PubChem CID71564651
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name3-[(2-chloro-3-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2cccnc2Cl)c1
InChIInChI=1S/C12H9ClN2O2/c13-11-10(5-2-6-14-11)15-9-4-1-3-8(7-9)12(16)17/h1-7,15H,(H,16,17)
InChIKeyQAKUNHXDWAWYHZ-UHFFFAOYSA-N
XLogP3.18
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(3-carbamoyl-2-pyridinyl)amino]benzoic acid
CID 43358933
3-(2,6-dichloroanilino)benzoic acid
CID 56930861
ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19153439
3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid
CID 58086793
3-[[6-chloro-7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 66487385
3-[(2-chloro-3-pyridinyl)oxy]benzoic acid
CID 71564649
3-[(2-carbamoyl-4-pyridinyl)amino]benzoic acid
CID 43517510
3-[(6,8-difluoroquinolin-4-yl)amino]benzoic acid
CID 46397774
3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 46397739
3-[[4-(3-chloro-2-pyridinyl)benzoyl]amino]benzoic acid
CID 59673354
3-(3-chloro-4-fluoroanilino)benzoic acid
CID 82536192
3-(4-pyrimidin-4-ylanilino)benzoic acid
CID 164589819

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-pyridinyl)amino]benzoic acid?
The IUPAC name of 3-[(2-chloro-3-pyridinyl)amino]benzoic acid (CID 71564651) is 3-[(2-chloro-3-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-chloro-3-pyridinyl)amino]benzoic acid?
The canonical SMILES for 3-[(2-chloro-3-pyridinyl)amino]benzoic acid is O=C(O)c1cccc(Nc2cccnc2Cl)c1.
What is the InChIKey of 3-[(2-chloro-3-pyridinyl)amino]benzoic acid?
The InChIKey is QAKUNHXDWAWYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c13-11-10(5-2-6-14-11)15-9-4-1-3-8(7-9)12(16)17/h1-7,15H,(H,16,17).
What are the key properties of 3-[(2-chloro-3-pyridinyl)amino]benzoic acid?
3-[(2-chloro-3-pyridinyl)amino]benzoic acid has a molecular weight of 248.67 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 71564651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).