3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid

C13H8BrN3O2 — CID 64589353

IUPAC3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid
SMILESN#Cc1cccc(Nc2ccc(C(=O)O)cc2Br)n1
InChIInChI=1S/C13H8BrN3O2/c14-10-6-8(13(18)19)4-5-11(10)17-12-3-1-2-9(7-15)16-12/h1-6H,(H,16,17)(H,18,19)
InChIKeyPPDZSYCGXCYHQF-UHFFFAOYSA-N
MW318.13 g/mol
LogP3.16
Rot. Bonds3

About 3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid

3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid (PubChem CID 64589353) has the molecular formula C13H8BrN3O2 and a molecular weight of 318.13 g/mol. Its IUPAC name is 3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid
PubChem CID64589353
Molecular FormulaC13H8BrN3O2
Molecular Weight318.13 g/mol
Exact Mass316.98
IUPAC Name3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid
SMILESN#Cc1cccc(Nc2ccc(C(=O)O)cc2Br)n1
InChIInChI=1S/C13H8BrN3O2/c14-10-6-8(13(18)19)4-5-11(10)17-12-3-1-2-9(7-15)16-12/h1-6H,(H,16,17)(H,18,19)
InChIKeyPPDZSYCGXCYHQF-UHFFFAOYSA-N
XLogP3.16
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid?
The IUPAC name of 3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid (CID 64589353) is 3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid is N#Cc1cccc(Nc2ccc(C(=O)O)cc2Br)n1.
What is the InChIKey of 3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid?
The InChIKey is PPDZSYCGXCYHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O2/c14-10-6-8(13(18)19)4-5-11(10)17-12-3-1-2-9(7-15)16-12/h1-6H,(H,16,17)(H,18,19).
What are the key properties of 3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid?
3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid has a molecular weight of 318.13 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 64589353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).