4,4-diethyl-6-isocyano-1,1-dimethyl-2H-isoquinolin-3-one

C16H20N2O — CID 140806154

IUPAC4,4-diethyl-6-isocyano-1,1-dimethyl-2H-isoquinolin-3-one
SMILES[C-]#[N+]c1ccc2c(c1)C(CC)(CC)C(=O)NC2(C)C
InChIInChI=1S/C16H20N2O/c1-6-16(7-2)13-10-11(17-5)8-9-12(13)15(3,4)18-14(16)19/h8-10H,6-7H2,1-4H3,(H,18,19)
InChIKeyVJYXHPAPONOKBE-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.66
Rot. Bonds2

About 4,4-diethyl-6-isocyano-1,1-dimethyl-2H-isoquinolin-3-one

4,4-diethyl-6-isocyano-1,1-dimethyl-2H-isoquinolin-3-one (PubChem CID 140806154) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4,4-diethyl-6-isocyano-1,1-dimethyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4,4-diethyl-6-isocyano-1,1-dimethyl-2H-isoquinolin-3-one
PubChem CID140806154
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4,4-diethyl-6-isocyano-1,1-dimethyl-2H-isoquinolin-3-one
SMILES[C-]#[N+]c1ccc2c(c1)C(CC)(CC)C(=O)NC2(C)C
InChIInChI=1S/C16H20N2O/c1-6-16(7-2)13-10-11(17-5)8-9-12(13)15(3,4)18-14(16)19/h8-10H,6-7H2,1-4H3,(H,18,19)
InChIKeyVJYXHPAPONOKBE-UHFFFAOYSA-N
XLogP3.66
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.66
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 4,4-diethyl-6-isocyano-1,1-dimethyl-2H-isoquinolin-3-one?
The IUPAC name of 4,4-diethyl-6-isocyano-1,1-dimethyl-2H-isoquinolin-3-one (CID 140806154) is 4,4-diethyl-6-isocyano-1,1-dimethyl-2H-isoquinolin-3-one.
What is the SMILES notation for 4,4-diethyl-6-isocyano-1,1-dimethyl-2H-isoquinolin-3-one?
The canonical SMILES for 4,4-diethyl-6-isocyano-1,1-dimethyl-2H-isoquinolin-3-one is [C-]#[N+]c1ccc2c(c1)C(CC)(CC)C(=O)NC2(C)C.
What is the InChIKey of 4,4-diethyl-6-isocyano-1,1-dimethyl-2H-isoquinolin-3-one?
The InChIKey is VJYXHPAPONOKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-6-16(7-2)13-10-11(17-5)8-9-12(13)15(3,4)18-14(16)19/h8-10H,6-7H2,1-4H3,(H,18,19).
What are the key properties of 4,4-diethyl-6-isocyano-1,1-dimethyl-2H-isoquinolin-3-one?
4,4-diethyl-6-isocyano-1,1-dimethyl-2H-isoquinolin-3-one has a molecular weight of 256.35 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-6-isocyano-1,1-dimethyl-2H-isoquinolin-3-one is sourced from PubChem (CID 140806154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).