4-methoxy-1-methyl-2-oxo(2,3,4,5,6-13C5)pyridine-3-carbonitrile

C8H8N2O2 — CID 165361619

IUPAC4-methoxy-1-methyl-2-oxo(2,3,4,5,6-13C5)pyridine-3-carbonitrile
SMILESCO[13c]1[13cH][13cH]n(C)[13c](=O)[13c]1[13C]#N
InChIInChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3/i3+1,4+1,5+1,6+1,7+1,8+1
InChIKeyPETSAYFQSGAEQY-LSYAIDEBSA-N
MW170.12 g/mol
LogP0.27
Rot. Bonds1

About 4-methoxy-1-methyl-2-oxo(2,3,4,5,6-13C5)pyridine-3-carbonitrile

4-methoxy-1-methyl-2-oxo(2,3,4,5,6-13C5)pyridine-3-carbonitrile (PubChem CID 165361619) has the molecular formula C8H8N2O2 and a molecular weight of 170.12 g/mol. Its IUPAC name is 4-methoxy-1-methyl-2-oxo(2,3,4,5,6-13C5)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methoxy-1-methyl-2-oxo(2,3,4,5,6-13C5)pyridine-3-carbonitrile
PubChem CID165361619
Molecular FormulaC8H8N2O2
Molecular Weight170.12 g/mol
Exact Mass170.08
IUPAC Name4-methoxy-1-methyl-2-oxo(2,3,4,5,6-13C5)pyridine-3-carbonitrile
SMILESCO[13c]1[13cH][13cH]n(C)[13c](=O)[13c]1[13C]#N
InChIInChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3/i3+1,4+1,5+1,6+1,7+1,8+1
InChIKeyPETSAYFQSGAEQY-LSYAIDEBSA-N
XLogP0.27
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ricinine
CID 10666
3-Pyridinecarbonitrile, 1,2-dihydro-4-methoxy-2-oxo-
CID 2786702
Ricinine-d3
CID 71309804
3-Cyano-1-methyl-2-oxo-4-hydropyridyl acetate
CID 716149
4-Methoxy-1,3-dimethylpyridin-2-one
CID 15144235
N-ethyl-3-cyano-4-methoxy-2-pyridone
CID 129671190
4-Methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2-dihydropyridine-3-carbonitrile
CID 118690564
1-[(2,2-Difluorocyclopropyl)methyl]-4-methoxy-2-oxopyridine-3-carbonitrile
CID 169962699
4-Methoxy-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbonitrile
CID 171437475
4-Methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 167313249
6-Chloro-4-methoxy-1-methyl-2-oxopyridine-3-carbonitrile
CID 179735
1-(Cyanomethyl)-4-methoxy-2-oxopyridine-3-carbonitrile
CID 14837006

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-methyl-2-oxo(2,3,4,5,6-13C5)pyridine-3-carbonitrile?
The IUPAC name of 4-methoxy-1-methyl-2-oxo(2,3,4,5,6-13C5)pyridine-3-carbonitrile (CID 165361619) is 4-methoxy-1-methyl-2-oxo(2,3,4,5,6-13C5)pyridine-3-carbonitrile.
What is the SMILES notation for 4-methoxy-1-methyl-2-oxo(2,3,4,5,6-13C5)pyridine-3-carbonitrile?
The canonical SMILES for 4-methoxy-1-methyl-2-oxo(2,3,4,5,6-13C5)pyridine-3-carbonitrile is CO[13c]1[13cH][13cH]n(C)[13c](=O)[13c]1[13C]#N.
What is the InChIKey of 4-methoxy-1-methyl-2-oxo(2,3,4,5,6-13C5)pyridine-3-carbonitrile?
The InChIKey is PETSAYFQSGAEQY-LSYAIDEBSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3/i3+1,4+1,5+1,6+1,7+1,8+1.
What are the key properties of 4-methoxy-1-methyl-2-oxo(2,3,4,5,6-13C5)pyridine-3-carbonitrile?
4-methoxy-1-methyl-2-oxo(2,3,4,5,6-13C5)pyridine-3-carbonitrile has a molecular weight of 170.12 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-methyl-2-oxo(2,3,4,5,6-13C5)pyridine-3-carbonitrile is sourced from PubChem (CID 165361619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).