6-ethyl-3-isocyano-1H-pyridin-2-one

C8H8N2O — CID 22943398

IUPAC6-ethyl-3-isocyano-1H-pyridin-2-one
SMILES[C-]#[N+]c1ccc(CC)[nH]c1=O
InChIInChI=1S/C8H8N2O/c1-3-6-4-5-7(9-2)8(11)10-6/h4-5H,3H2,1H3,(H,10,11)
InChIKeyXYAPRRJTFIMPNC-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.49
Rot. Bonds1

About 6-ethyl-3-isocyano-1H-pyridin-2-one

6-ethyl-3-isocyano-1H-pyridin-2-one (PubChem CID 22943398) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 6-ethyl-3-isocyano-1H-pyridin-2-one.

Molecular Properties

Compound Name6-ethyl-3-isocyano-1H-pyridin-2-one
PubChem CID22943398
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name6-ethyl-3-isocyano-1H-pyridin-2-one
SMILES[C-]#[N+]c1ccc(CC)[nH]c1=O
InChIInChI=1S/C8H8N2O/c1-3-6-4-5-7(9-2)8(11)10-6/h4-5H,3H2,1H3,(H,10,11)
InChIKeyXYAPRRJTFIMPNC-UHFFFAOYSA-N
XLogP1.49
TPSA37.22 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.49
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 6-ethyl-3-isocyano-1H-pyridin-2-one?
The IUPAC name of 6-ethyl-3-isocyano-1H-pyridin-2-one (CID 22943398) is 6-ethyl-3-isocyano-1H-pyridin-2-one.
What is the SMILES notation for 6-ethyl-3-isocyano-1H-pyridin-2-one?
The canonical SMILES for 6-ethyl-3-isocyano-1H-pyridin-2-one is [C-]#[N+]c1ccc(CC)[nH]c1=O.
What is the InChIKey of 6-ethyl-3-isocyano-1H-pyridin-2-one?
The InChIKey is XYAPRRJTFIMPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c1-3-6-4-5-7(9-2)8(11)10-6/h4-5H,3H2,1H3,(H,10,11).
What are the key properties of 6-ethyl-3-isocyano-1H-pyridin-2-one?
6-ethyl-3-isocyano-1H-pyridin-2-one has a molecular weight of 148.16 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-isocyano-1H-pyridin-2-one is sourced from PubChem (CID 22943398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).