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

C9H10F2N2O3 — CID 133102931

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

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

methyl 4-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 133102931) has the molecular formula C9H10F2N2O3 and a molecular weight of 232.19 g/mol. Its IUPAC name is methyl 4-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
PubChem CID133102931
Molecular FormulaC9H10F2N2O3
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Namemethyl 4-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(CN)c(C(F)F)c[nH]c1=O
InChIInChI=1S/C9H10F2N2O3/c1-16-9(15)6-4(2-12)5(7(10)11)3-13-8(6)14/h3,7H,2,12H2,1H3,(H,13,14)
InChIKeyQWMGJIQTYBLBEX-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 4-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate (CID 133102931) is methyl 4-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c(CN)c(C(F)F)c[nH]c1=O.
What is the InChIKey of methyl 4-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is QWMGJIQTYBLBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O3/c1-16-9(15)6-4(2-12)5(7(10)11)3-13-8(6)14/h3,7H,2,12H2,1H3,(H,13,14).
What are the key properties of methyl 4-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate?
methyl 4-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-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 4-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 133102931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).