2-(N-methylanilino)pyridine-3-carboxylic acid

C39H36N6O6 — CID 139145303

IUPAC2-(N-methylanilino)pyridine-3-carboxylic acid
SMILESCN(c1ccccc1)c1ncccc1C(=O)O.CN(c1ccccc1)c1ncccc1C(=O)O.CN(c1ccccc1)c1ncccc1C(=O)O
InChIInChI=1S/3C13H12N2O2/c3*1-15(10-6-3-2-4-7-10)12-11(13(16)17)8-5-9-14-12/h3*2-9H,1H3,(H,16,17)
InChIKeyPVKGXHAXBHMIBF-UHFFFAOYSA-N
MW684.75 g/mol
LogP7.64
Rot. Bonds9

About 2-(N-methylanilino)pyridine-3-carboxylic acid

2-(N-methylanilino)pyridine-3-carboxylic acid (PubChem CID 139145303) has the molecular formula C39H36N6O6 and a molecular weight of 684.75 g/mol. Its IUPAC name is 2-(N-methylanilino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(N-methylanilino)pyridine-3-carboxylic acid
PubChem CID139145303
Molecular FormulaC39H36N6O6
Molecular Weight684.75 g/mol
Exact Mass684.27
IUPAC Name2-(N-methylanilino)pyridine-3-carboxylic acid
SMILESCN(c1ccccc1)c1ncccc1C(=O)O.CN(c1ccccc1)c1ncccc1C(=O)O.CN(c1ccccc1)c1ncccc1C(=O)O
InChIInChI=1S/3C13H12N2O2/c3*1-15(10-6-3-2-4-7-10)12-11(13(16)17)8-5-9-14-12/h3*2-9H,1H3,(H,16,17)
InChIKeyPVKGXHAXBHMIBF-UHFFFAOYSA-N
XLogP7.64
TPSA160.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.75
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

6-(Dimethylamino)-3-pyridinecarboxylic acid
CID 99209
Methyl 6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate
CID 1483244
6-(Phenylamino)nicotinic acid
CID 2771812
Allyl 6-(4-phenylpiperazino)nicotinate
CID 3609289
2-(2,5-Dimethylpyrrol-1-yl)pyridine-3-carboxylic acid
CID 63653569
6-[Methyl(propyl)amino]pyridine-3-carboxylic acid
CID 43271548
2-[(3-Fluorophenyl)amino]pyridine-3-carboxylic acid
CID 1432603
2-Anilinonicotinic acid
CID 1481799
2-(Piperidin-1-yl)pyridine-3-carboxylic acid
CID 2794673
Methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 4640398
6-(Ethyl(8-ethyl-7-oxo-5-(trifluoromethyl)-7,8-dihydro-1,8-naphthyridin-2-yl)amino)nicotinic acid
CID 49865443
6-(Ethyl(8-methyl-7-oxo-5-(trifluoromethyl)-7,8-dihydro-1,8-naphthyridin-2-yl)amino)nicotinic acid
CID 49865445

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylanilino)pyridine-3-carboxylic acid?
The IUPAC name of 2-(N-methylanilino)pyridine-3-carboxylic acid (CID 139145303) is 2-(N-methylanilino)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(N-methylanilino)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(N-methylanilino)pyridine-3-carboxylic acid is CN(c1ccccc1)c1ncccc1C(=O)O.CN(c1ccccc1)c1ncccc1C(=O)O.CN(c1ccccc1)c1ncccc1C(=O)O.
What is the InChIKey of 2-(N-methylanilino)pyridine-3-carboxylic acid?
The InChIKey is PVKGXHAXBHMIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H12N2O2/c3*1-15(10-6-3-2-4-7-10)12-11(13(16)17)8-5-9-14-12/h3*2-9H,1H3,(H,16,17).
What are the key properties of 2-(N-methylanilino)pyridine-3-carboxylic acid?
2-(N-methylanilino)pyridine-3-carboxylic acid has a molecular weight of 684.75 g/mol, XLogP of 7.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylanilino)pyridine-3-carboxylic acid is sourced from PubChem (CID 139145303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).