2-(2,6-dimethylanilino)pyridine-3-carboxylic acid

C84H84N12O12 — CID 139147013

IUPAC2-(2,6-dimethylanilino)pyridine-3-carboxylic acid
SMILESCc1cccc(C)c1Nc1ncccc1C(=O)O.Cc1cccc(C)c1Nc1ncccc1C(=O)O.Cc1cccc(C)c1Nc1ncccc1C(=O)O.Cc1cccc(C)c1Nc1ncccc1C(=O)O.Cc1cccc(C)c1Nc1ncccc1C(=O)O.Cc1cccc(C)c1Nc1ncccc1C(=O)O
InChIInChI=1S/6C14H14N2O2/c6*1-9-5-3-6-10(2)12(9)16-13-11(14(17)18)7-4-8-15-13/h6*3-8H,1-2H3,(H,15,16)(H,17,18)
InChIKeyBSIQHWQRMOAYQS-UHFFFAOYSA-N
MW1453.67 g/mol
LogP18.84
Rot. Bonds18

About 2-(2,6-dimethylanilino)pyridine-3-carboxylic acid

2-(2,6-dimethylanilino)pyridine-3-carboxylic acid (PubChem CID 139147013) has the molecular formula C84H84N12O12 and a molecular weight of 1453.67 g/mol. Its IUPAC name is 2-(2,6-dimethylanilino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-dimethylanilino)pyridine-3-carboxylic acid
PubChem CID139147013
Molecular FormulaC84H84N12O12
Molecular Weight1453.67 g/mol
Exact Mass1452.63
IUPAC Name2-(2,6-dimethylanilino)pyridine-3-carboxylic acid
SMILESCc1cccc(C)c1Nc1ncccc1C(=O)O.Cc1cccc(C)c1Nc1ncccc1C(=O)O.Cc1cccc(C)c1Nc1ncccc1C(=O)O.Cc1cccc(C)c1Nc1ncccc1C(=O)O.Cc1cccc(C)c1Nc1ncccc1C(=O)O.Cc1cccc(C)c1Nc1ncccc1C(=O)O
InChIInChI=1S/6C14H14N2O2/c6*1-9-5-3-6-10(2)12(9)16-13-11(14(17)18)7-4-8-15-13/h6*3-8H,1-2H3,(H,15,16)(H,17,18)
InChIKeyBSIQHWQRMOAYQS-UHFFFAOYSA-N
XLogP18.84
TPSA373.32 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001453.67
LogP ≤ 518.84
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylanilino)pyridine-3-carboxylic acid?
The IUPAC name of 2-(2,6-dimethylanilino)pyridine-3-carboxylic acid (CID 139147013) is 2-(2,6-dimethylanilino)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2,6-dimethylanilino)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2,6-dimethylanilino)pyridine-3-carboxylic acid is Cc1cccc(C)c1Nc1ncccc1C(=O)O.Cc1cccc(C)c1Nc1ncccc1C(=O)O.Cc1cccc(C)c1Nc1ncccc1C(=O)O.Cc1cccc(C)c1Nc1ncccc1C(=O)O.Cc1cccc(C)c1Nc1ncccc1C(=O)O.Cc1cccc(C)c1Nc1ncccc1C(=O)O.
What is the InChIKey of 2-(2,6-dimethylanilino)pyridine-3-carboxylic acid?
The InChIKey is BSIQHWQRMOAYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/6C14H14N2O2/c6*1-9-5-3-6-10(2)12(9)16-13-11(14(17)18)7-4-8-15-13/h6*3-8H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2,6-dimethylanilino)pyridine-3-carboxylic acid?
2-(2,6-dimethylanilino)pyridine-3-carboxylic acid has a molecular weight of 1453.67 g/mol, XLogP of 18.84, 18 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylanilino)pyridine-3-carboxylic acid is sourced from PubChem (CID 139147013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).