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

C8H8F2N2O3 — CID 133102509

IUPAC5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid
SMILESNCc1c(C(F)F)cc(C(=O)O)[nH]c1=O
InChIInChI=1S/C8H8F2N2O3/c9-6(10)3-1-5(8(14)15)12-7(13)4(3)2-11/h1,6H,2,11H2,(H,12,13)(H,14,15)
InChIKeyYZXMBDOJNLLMSS-UHFFFAOYSA-N
MW218.16 g/mol
LogP0.47
Rot. Bonds3

About 5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid

5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid (PubChem CID 133102509) has the molecular formula C8H8F2N2O3 and a molecular weight of 218.16 g/mol. Its IUPAC name is 5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid
PubChem CID133102509
Molecular FormulaC8H8F2N2O3
Molecular Weight218.16 g/mol
Exact Mass218.05
IUPAC Name5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid
SMILESNCc1c(C(F)F)cc(C(=O)O)[nH]c1=O
InChIInChI=1S/C8H8F2N2O3/c9-6(10)3-1-5(8(14)15)12-7(13)4(3)2-11/h1,6H,2,11H2,(H,12,13)(H,14,15)
InChIKeyYZXMBDOJNLLMSS-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 5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid (CID 133102509) is 5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid is NCc1c(C(F)F)cc(C(=O)O)[nH]c1=O.
What is the InChIKey of 5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid?
The InChIKey is YZXMBDOJNLLMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O3/c9-6(10)3-1-5(8(14)15)12-7(13)4(3)2-11/h1,6H,2,11H2,(H,12,13)(H,14,15).
What are the key properties of 5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid?
5-(aminomethyl)-4-(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 5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 133102509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).