4-[1-methyl-3-(C-methyl-N-phenylcarbonimidoyl)-2-oxocyclopentyl]benzonitrile

C21H20N2O — CID 91217785

IUPAC4-[1-methyl-3-(C-methyl-N-phenylcarbonimidoyl)-2-oxocyclopentyl]benzonitrile
SMILESC/C(=N\c1ccccc1)C1CCC(C)(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C21H20N2O/c1-15(23-18-6-4-3-5-7-18)19-12-13-21(2,20(19)24)17-10-8-16(14-22)9-11-17/h3-11,19H,12-13H2,1-2H3/b23-15+
InChIKeyUHBHZFHHXVYMHQ-HZHRSRAPSA-N
MW316.40 g/mol
LogP4.59
Rot. Bonds3

About 4-[1-methyl-3-(C-methyl-N-phenylcarbonimidoyl)-2-oxocyclopentyl]benzonitrile

4-[1-methyl-3-(C-methyl-N-phenylcarbonimidoyl)-2-oxocyclopentyl]benzonitrile (PubChem CID 91217785) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-[1-methyl-3-(C-methyl-N-phenylcarbonimidoyl)-2-oxocyclopentyl]benzonitrile.

Molecular Properties

Compound Name4-[1-methyl-3-(C-methyl-N-phenylcarbonimidoyl)-2-oxocyclopentyl]benzonitrile
PubChem CID91217785
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name4-[1-methyl-3-(C-methyl-N-phenylcarbonimidoyl)-2-oxocyclopentyl]benzonitrile
SMILESC/C(=N\c1ccccc1)C1CCC(C)(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C21H20N2O/c1-15(23-18-6-4-3-5-7-18)19-12-13-21(2,20(19)24)17-10-8-16(14-22)9-11-17/h3-11,19H,12-13H2,1-2H3/b23-15+
InChIKeyUHBHZFHHXVYMHQ-HZHRSRAPSA-N
XLogP4.59
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-3-(C-methyl-N-phenylcarbonimidoyl)-2-oxocyclopentyl]benzonitrile?
The IUPAC name of 4-[1-methyl-3-(C-methyl-N-phenylcarbonimidoyl)-2-oxocyclopentyl]benzonitrile (CID 91217785) is 4-[1-methyl-3-(C-methyl-N-phenylcarbonimidoyl)-2-oxocyclopentyl]benzonitrile.
What is the SMILES notation for 4-[1-methyl-3-(C-methyl-N-phenylcarbonimidoyl)-2-oxocyclopentyl]benzonitrile?
The canonical SMILES for 4-[1-methyl-3-(C-methyl-N-phenylcarbonimidoyl)-2-oxocyclopentyl]benzonitrile is C/C(=N\c1ccccc1)C1CCC(C)(c2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[1-methyl-3-(C-methyl-N-phenylcarbonimidoyl)-2-oxocyclopentyl]benzonitrile?
The InChIKey is UHBHZFHHXVYMHQ-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H20N2O/c1-15(23-18-6-4-3-5-7-18)19-12-13-21(2,20(19)24)17-10-8-16(14-22)9-11-17/h3-11,19H,12-13H2,1-2H3/b23-15+.
What are the key properties of 4-[1-methyl-3-(C-methyl-N-phenylcarbonimidoyl)-2-oxocyclopentyl]benzonitrile?
4-[1-methyl-3-(C-methyl-N-phenylcarbonimidoyl)-2-oxocyclopentyl]benzonitrile has a molecular weight of 316.40 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-3-(C-methyl-N-phenylcarbonimidoyl)-2-oxocyclopentyl]benzonitrile is sourced from PubChem (CID 91217785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).