1-(difluoromethyl)-4,4-diethyl-6-isocyano-1-methyl-2H-isoquinolin-3-one

C16H18F2N2O — CID 140806202

IUPAC1-(difluoromethyl)-4,4-diethyl-6-isocyano-1-methyl-2H-isoquinolin-3-one
SMILES[C-]#[N+]c1ccc2c(c1)C(CC)(CC)C(=O)NC2(C)C(F)F
InChIInChI=1S/C16H18F2N2O/c1-5-16(6-2)12-9-10(19-4)7-8-11(12)15(3,13(17)18)20-14(16)21/h7-9,13H,5-6H2,1-3H3,(H,20,21)
InChIKeyJDJCMQHBWIQSFU-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.91
Rot. Bonds3

About 1-(difluoromethyl)-4,4-diethyl-6-isocyano-1-methyl-2H-isoquinolin-3-one

1-(difluoromethyl)-4,4-diethyl-6-isocyano-1-methyl-2H-isoquinolin-3-one (PubChem CID 140806202) has the molecular formula C16H18F2N2O and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-(difluoromethyl)-4,4-diethyl-6-isocyano-1-methyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-(difluoromethyl)-4,4-diethyl-6-isocyano-1-methyl-2H-isoquinolin-3-one
PubChem CID140806202
Molecular FormulaC16H18F2N2O
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name1-(difluoromethyl)-4,4-diethyl-6-isocyano-1-methyl-2H-isoquinolin-3-one
SMILES[C-]#[N+]c1ccc2c(c1)C(CC)(CC)C(=O)NC2(C)C(F)F
InChIInChI=1S/C16H18F2N2O/c1-5-16(6-2)12-9-10(19-4)7-8-11(12)15(3,13(17)18)20-14(16)21/h7-9,13H,5-6H2,1-3H3,(H,20,21)
InChIKeyJDJCMQHBWIQSFU-UHFFFAOYSA-N
XLogP3.91
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.91
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 1-(difluoromethyl)-4,4-diethyl-6-isocyano-1-methyl-2H-isoquinolin-3-one?
The IUPAC name of 1-(difluoromethyl)-4,4-diethyl-6-isocyano-1-methyl-2H-isoquinolin-3-one (CID 140806202) is 1-(difluoromethyl)-4,4-diethyl-6-isocyano-1-methyl-2H-isoquinolin-3-one.
What is the SMILES notation for 1-(difluoromethyl)-4,4-diethyl-6-isocyano-1-methyl-2H-isoquinolin-3-one?
The canonical SMILES for 1-(difluoromethyl)-4,4-diethyl-6-isocyano-1-methyl-2H-isoquinolin-3-one is [C-]#[N+]c1ccc2c(c1)C(CC)(CC)C(=O)NC2(C)C(F)F.
What is the InChIKey of 1-(difluoromethyl)-4,4-diethyl-6-isocyano-1-methyl-2H-isoquinolin-3-one?
The InChIKey is JDJCMQHBWIQSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O/c1-5-16(6-2)12-9-10(19-4)7-8-11(12)15(3,13(17)18)20-14(16)21/h7-9,13H,5-6H2,1-3H3,(H,20,21).
What are the key properties of 1-(difluoromethyl)-4,4-diethyl-6-isocyano-1-methyl-2H-isoquinolin-3-one?
1-(difluoromethyl)-4,4-diethyl-6-isocyano-1-methyl-2H-isoquinolin-3-one has a molecular weight of 292.33 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4,4-diethyl-6-isocyano-1-methyl-2H-isoquinolin-3-one is sourced from PubChem (CID 140806202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).