methyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate

C9H10F2N2O3 — CID 133102918

IUPACmethyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1cc(=O)c(CN)c(C(F)F)[nH]1
InChIInChI=1S/C9H10F2N2O3/c1-16-9(15)5-2-6(14)4(3-12)7(13-5)8(10)11/h2,8H,3,12H2,1H3,(H,13,14)
InChIKeyLOEHJUCJVFWSHT-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.56
Rot. Bonds3

About methyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate

methyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate (PubChem CID 133102918) has the molecular formula C9H10F2N2O3 and a molecular weight of 232.19 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
PubChem CID133102918
Molecular FormulaC9H10F2N2O3
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Namemethyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1cc(=O)c(CN)c(C(F)F)[nH]1
InChIInChI=1S/C9H10F2N2O3/c1-16-9(15)5-2-6(14)4(3-12)7(13-5)8(10)11/h2,8H,3,12H2,1H3,(H,13,14)
InChIKeyLOEHJUCJVFWSHT-UHFFFAOYSA-N
XLogP0.56
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-2-carboxylate
CID 130082917
2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid
CID 133102873
methyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 133103037
ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate
CID 133103099
methyl 5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 130084961
methyl 6-chloro-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130072717
methyl 2-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-3-carboxylate
CID 130082897
methyl 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130110469
5-chloro-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid
CID 130072667
methyl 2-(difluoromethyl)-3-fluoro-6-oxo-1H-pyridine-4-carboxylate
CID 130079678
methyl 2-(difluoromethyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 130083978
methyl 3-(aminomethyl)-4-(difluoromethyl)-6-methylpyridine-2-carboxylate
CID 133098702

Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate?
The IUPAC name of methyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate (CID 133102918) is methyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate is COC(=O)c1cc(=O)c(CN)c(C(F)F)[nH]1.
What is the InChIKey of methyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate?
The InChIKey is LOEHJUCJVFWSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O3/c1-16-9(15)5-2-6(14)4(3-12)7(13-5)8(10)11/h2,8H,3,12H2,1H3,(H,13,14).
What are the key properties of methyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate?
methyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate has a molecular weight of 232.19 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate is sourced from PubChem (CID 133102918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).