1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one

C10H12N2O — CID 23587855

IUPAC1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one
SMILES[C-]#[N+]c1cc(C)c(C)n(CC)c1=O
InChIInChI=1S/C10H12N2O/c1-5-12-8(3)7(2)6-9(11-4)10(12)13/h6H,5H2,1-3H3
InChIKeyMEKSDQVMPQVCCS-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.04
Rot. Bonds1

About 1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one

1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one (PubChem CID 23587855) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one
PubChem CID23587855
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one
SMILES[C-]#[N+]c1cc(C)c(C)n(CC)c1=O
InChIInChI=1S/C10H12N2O/c1-5-12-8(3)7(2)6-9(11-4)10(12)13/h6H,5H2,1-3H3
InChIKeyMEKSDQVMPQVCCS-UHFFFAOYSA-N
XLogP2.04
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.04
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 1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one?
The IUPAC name of 1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one (CID 23587855) is 1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one.
What is the SMILES notation for 1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one?
The canonical SMILES for 1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one is [C-]#[N+]c1cc(C)c(C)n(CC)c1=O.
What is the InChIKey of 1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one?
The InChIKey is MEKSDQVMPQVCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-5-12-8(3)7(2)6-9(11-4)10(12)13/h6H,5H2,1-3H3.
What are the key properties of 1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one?
1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one has a molecular weight of 176.22 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one is sourced from PubChem (CID 23587855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).