3-isocyano-4-methyl-1H-pyridin-2-one

C7H6N2O — CID 171581169

IUPAC3-isocyano-4-methyl-1H-pyridin-2-one
SMILES[C-]#[N+]c1c(C)cc[nH]c1=O
InChIInChI=1S/C7H6N2O/c1-5-3-4-9-7(10)6(5)8-2/h3-4H,1H3,(H,9,10)
InChIKeyXGWKWLQSPLNYLQ-UHFFFAOYSA-N
MW134.14 g/mol
LogP1.23
Rot. Bonds

About 3-isocyano-4-methyl-1H-pyridin-2-one

3-isocyano-4-methyl-1H-pyridin-2-one (PubChem CID 171581169) has the molecular formula C7H6N2O and a molecular weight of 134.14 g/mol. Its IUPAC name is 3-isocyano-4-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-isocyano-4-methyl-1H-pyridin-2-one
PubChem CID171581169
Molecular FormulaC7H6N2O
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name3-isocyano-4-methyl-1H-pyridin-2-one
SMILES[C-]#[N+]c1c(C)cc[nH]c1=O
InChIInChI=1S/C7H6N2O/c1-5-3-4-9-7(10)6(5)8-2/h3-4H,1H3,(H,9,10)
InChIKeyXGWKWLQSPLNYLQ-UHFFFAOYSA-N
XLogP1.23
TPSA37.22 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-4-methyl-1H-pyridin-2-one?
The IUPAC name of 3-isocyano-4-methyl-1H-pyridin-2-one (CID 171581169) is 3-isocyano-4-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-isocyano-4-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-isocyano-4-methyl-1H-pyridin-2-one is [C-]#[N+]c1c(C)cc[nH]c1=O.
What is the InChIKey of 3-isocyano-4-methyl-1H-pyridin-2-one?
The InChIKey is XGWKWLQSPLNYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O/c1-5-3-4-9-7(10)6(5)8-2/h3-4H,1H3,(H,9,10).
What are the key properties of 3-isocyano-4-methyl-1H-pyridin-2-one?
3-isocyano-4-methyl-1H-pyridin-2-one has a molecular weight of 134.14 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-4-methyl-1H-pyridin-2-one is sourced from PubChem (CID 171581169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).