methyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate

C9H10F2N2O3 — CID 133103037

IUPACmethyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1c(C(F)F)c[nH]c(=O)c1CN
InChIInChI=1S/C9H10F2N2O3/c1-16-9(15)6-4(2-12)8(14)13-3-5(6)7(10)11/h3,7H,2,12H2,1H3,(H,13,14)
InChIKeyXPOZSFKZTGJGCV-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.56
Rot. Bonds3

About methyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate

methyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate (PubChem CID 133103037) has the molecular formula C9H10F2N2O3 and a molecular weight of 232.19 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
PubChem CID133103037
Molecular FormulaC9H10F2N2O3
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Namemethyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1c(C(F)F)c[nH]c(=O)c1CN
InChIInChI=1S/C9H10F2N2O3/c1-16-9(15)6-4(2-12)8(14)13-3-5(6)7(10)11/h3,7H,2,12H2,1H3,(H,13,14)
InChIKeyXPOZSFKZTGJGCV-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)-3-hydroxy-2-oxo-1H-pyridine-4-carboxylate
CID 130100268
3-(aminomethyl)-5-(difluoromethyl)-4-fluoro-1H-pyridin-2-one
CID 130079387
ethyl 5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridine-4-carboxylate
CID 133103615
ethyl 5-(difluoromethyl)-3-methoxy-2-oxo-1H-pyridine-4-carboxylate
CID 133103174
methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate
CID 133102943
methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130085281
methyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate
CID 133103603
3-amino-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylic acid
CID 130104913
methyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 133102918
methyl 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 130084968
4-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 130084651
2-[5-(difluoromethyl)-4-hydroxy-2-oxo-1H-pyridin-3-yl]acetic acid
CID 130100302

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
The IUPAC name of methyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate (CID 133103037) is methyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
The canonical SMILES for methyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate is COC(=O)c1c(C(F)F)c[nH]c(=O)c1CN.
What is the InChIKey of methyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
The InChIKey is XPOZSFKZTGJGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O3/c1-16-9(15)6-4(2-12)8(14)13-3-5(6)7(10)11/h3,7H,2,12H2,1H3,(H,13,14).
What are the key properties of methyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
methyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-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 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate is sourced from PubChem (CID 133103037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).