2-anilinopyridine-3-carboxylic acid

C48H40N8O8 — CID 139145275

IUPAC2-anilinopyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Nc1ccccc1.O=C(O)c1cccnc1Nc1ccccc1.O=C(O)c1cccnc1Nc1ccccc1.O=C(O)c1cccnc1Nc1ccccc1
InChIInChI=1S/4C12H10N2O2/c4*15-12(16)10-7-4-8-13-11(10)14-9-5-2-1-3-6-9/h4*1-8H,(H,13,14)(H,15,16)
InChIKeyNDFNWKBOFZUVQW-UHFFFAOYSA-N
MW856.90 g/mol
LogP10.09
Rot. Bonds12

About 2-anilinopyridine-3-carboxylic acid

2-anilinopyridine-3-carboxylic acid (PubChem CID 139145275) has the molecular formula C48H40N8O8 and a molecular weight of 856.90 g/mol. Its IUPAC name is 2-anilinopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-anilinopyridine-3-carboxylic acid
PubChem CID139145275
Molecular FormulaC48H40N8O8
Molecular Weight856.90 g/mol
Exact Mass856.30
IUPAC Name2-anilinopyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Nc1ccccc1.O=C(O)c1cccnc1Nc1ccccc1.O=C(O)c1cccnc1Nc1ccccc1.O=C(O)c1cccnc1Nc1ccccc1
InChIInChI=1S/4C12H10N2O2/c4*15-12(16)10-7-4-8-13-11(10)14-9-5-2-1-3-6-9/h4*1-8H,(H,13,14)(H,15,16)
InChIKeyNDFNWKBOFZUVQW-UHFFFAOYSA-N
XLogP10.09
TPSA248.88 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500856.90
LogP ≤ 510.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-anilinopyridine-3-carboxylic acid?
The IUPAC name of 2-anilinopyridine-3-carboxylic acid (CID 139145275) is 2-anilinopyridine-3-carboxylic acid.
What is the SMILES notation for 2-anilinopyridine-3-carboxylic acid?
The canonical SMILES for 2-anilinopyridine-3-carboxylic acid is O=C(O)c1cccnc1Nc1ccccc1.O=C(O)c1cccnc1Nc1ccccc1.O=C(O)c1cccnc1Nc1ccccc1.O=C(O)c1cccnc1Nc1ccccc1.
What is the InChIKey of 2-anilinopyridine-3-carboxylic acid?
The InChIKey is NDFNWKBOFZUVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H10N2O2/c4*15-12(16)10-7-4-8-13-11(10)14-9-5-2-1-3-6-9/h4*1-8H,(H,13,14)(H,15,16).
What are the key properties of 2-anilinopyridine-3-carboxylic acid?
2-anilinopyridine-3-carboxylic acid has a molecular weight of 856.90 g/mol, XLogP of 10.09, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilinopyridine-3-carboxylic acid is sourced from PubChem (CID 139145275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).