3-isocyano-1,5,6-trimethylpyridin-2-one

C9H10N2O — CID 58757387

IUPAC3-isocyano-1,5,6-trimethylpyridin-2-one
SMILES[C-]#[N+]c1cc(C)c(C)n(C)c1=O
InChIInChI=1S/C9H10N2O/c1-6-5-8(10-3)9(12)11(4)7(6)2/h5H,1-2,4H3
InChIKeyMHGAYXYPBNDIKC-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.55
Rot. Bonds

About 3-isocyano-1,5,6-trimethylpyridin-2-one

3-isocyano-1,5,6-trimethylpyridin-2-one (PubChem CID 58757387) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 3-isocyano-1,5,6-trimethylpyridin-2-one.

Molecular Properties

Compound Name3-isocyano-1,5,6-trimethylpyridin-2-one
PubChem CID58757387
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name3-isocyano-1,5,6-trimethylpyridin-2-one
SMILES[C-]#[N+]c1cc(C)c(C)n(C)c1=O
InChIInChI=1S/C9H10N2O/c1-6-5-8(10-3)9(12)11(4)7(6)2/h5H,1-2,4H3
InChIKeyMHGAYXYPBNDIKC-UHFFFAOYSA-N
XLogP1.55
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-1,5,6-trimethylpyridin-2-one?
The IUPAC name of 3-isocyano-1,5,6-trimethylpyridin-2-one (CID 58757387) is 3-isocyano-1,5,6-trimethylpyridin-2-one.
What is the SMILES notation for 3-isocyano-1,5,6-trimethylpyridin-2-one?
The canonical SMILES for 3-isocyano-1,5,6-trimethylpyridin-2-one is [C-]#[N+]c1cc(C)c(C)n(C)c1=O.
What is the InChIKey of 3-isocyano-1,5,6-trimethylpyridin-2-one?
The InChIKey is MHGAYXYPBNDIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-6-5-8(10-3)9(12)11(4)7(6)2/h5H,1-2,4H3.
What are the key properties of 3-isocyano-1,5,6-trimethylpyridin-2-one?
3-isocyano-1,5,6-trimethylpyridin-2-one has a molecular weight of 162.19 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-1,5,6-trimethylpyridin-2-one is sourced from PubChem (CID 58757387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).