3-isocyanato-1,4,5,6-tetramethylpyridin-2-one

C10H12N2O2 — CID 23382241

IUPAC3-isocyanato-1,4,5,6-tetramethylpyridin-2-one
SMILESCc1c(C)c(C)n(C)c(=O)c1N=C=O
InChIInChI=1S/C10H12N2O2/c1-6-7(2)9(11-5-13)10(14)12(4)8(6)3/h1-4H3
InChIKeyHIGJFDQOQWAOBA-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.28
Rot. Bonds1

About 3-isocyanato-1,4,5,6-tetramethylpyridin-2-one

3-isocyanato-1,4,5,6-tetramethylpyridin-2-one (PubChem CID 23382241) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 3-isocyanato-1,4,5,6-tetramethylpyridin-2-one.

Molecular Properties

Compound Name3-isocyanato-1,4,5,6-tetramethylpyridin-2-one
PubChem CID23382241
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name3-isocyanato-1,4,5,6-tetramethylpyridin-2-one
SMILESCc1c(C)c(C)n(C)c(=O)c1N=C=O
InChIInChI=1S/C10H12N2O2/c1-6-7(2)9(11-5-13)10(14)12(4)8(6)3/h1-4H3
InChIKeyHIGJFDQOQWAOBA-UHFFFAOYSA-N
XLogP1.28
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5,6-hexamethylbenzene;1,2,3,4,5-pentamethylpyrrole
CID 160751082
ethane;1,2,3,4,5-pentamethylpyrrole
CID 91518020
6-isocyanato-1,2,3-trimethylindole
CID 83916086
5-fluoro-3-isocyanato-1,2-dimethylindole
CID 83916312
2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene
CID 15407762
5,6,7-trimethyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-4-one
CID 151318248
(4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate
CID 118068005
N'-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methanimidamide
CID 135160119
1-isocyanato-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene
CID 172817632
5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one
CID 169353053
1,3-dibromo-2-isocyanato-5-methylbenzene
CID 63109836
3,4-diisocyanato-2-methylphenol
CID 23295090

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-1,4,5,6-tetramethylpyridin-2-one?
The IUPAC name of 3-isocyanato-1,4,5,6-tetramethylpyridin-2-one (CID 23382241) is 3-isocyanato-1,4,5,6-tetramethylpyridin-2-one.
What is the SMILES notation for 3-isocyanato-1,4,5,6-tetramethylpyridin-2-one?
The canonical SMILES for 3-isocyanato-1,4,5,6-tetramethylpyridin-2-one is Cc1c(C)c(C)n(C)c(=O)c1N=C=O.
What is the InChIKey of 3-isocyanato-1,4,5,6-tetramethylpyridin-2-one?
The InChIKey is HIGJFDQOQWAOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-6-7(2)9(11-5-13)10(14)12(4)8(6)3/h1-4H3.
What are the key properties of 3-isocyanato-1,4,5,6-tetramethylpyridin-2-one?
3-isocyanato-1,4,5,6-tetramethylpyridin-2-one has a molecular weight of 192.22 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-1,4,5,6-tetramethylpyridin-2-one is sourced from PubChem (CID 23382241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).