4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid

C8H8F2N2O3 — CID 118829800

IUPAC4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid
SMILESNCc1cc(=O)[nH]c(C(=O)O)c1C(F)F
InChIInChI=1S/C8H8F2N2O3/c9-7(10)5-3(2-11)1-4(13)12-6(5)8(14)15/h1,7H,2,11H2,(H,12,13)(H,14,15)
InChIKeyIGUPVIJVRZBDPQ-UHFFFAOYSA-N
MW218.16 g/mol
LogP0.47
Rot. Bonds3

About 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid

4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid (PubChem CID 118829800) has the molecular formula C8H8F2N2O3 and a molecular weight of 218.16 g/mol. Its IUPAC name is 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid
PubChem CID118829800
Molecular FormulaC8H8F2N2O3
Molecular Weight218.16 g/mol
Exact Mass218.05
IUPAC Name4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid
SMILESNCc1cc(=O)[nH]c(C(=O)O)c1C(F)F
InChIInChI=1S/C8H8F2N2O3/c9-7(10)5-3(2-11)1-4(13)12-6(5)8(14)15/h1,7H,2,11H2,(H,12,13)(H,14,15)
InChIKeyIGUPVIJVRZBDPQ-UHFFFAOYSA-N
XLogP0.47
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid?
The IUPAC name of 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid (CID 118829800) is 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid is NCc1cc(=O)[nH]c(C(=O)O)c1C(F)F.
What is the InChIKey of 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid?
The InChIKey is IGUPVIJVRZBDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O3/c9-7(10)5-3(2-11)1-4(13)12-6(5)8(14)15/h1,7H,2,11H2,(H,12,13)(H,14,15).
What are the key properties of 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid?
4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid has a molecular weight of 218.16 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 118829800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).