1-[(4-chlorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile;3,3-dimethyl-2-oxocyclopentane-1-carbonitrile

C23H27ClN2O2 — CID 160734507

IUPAC1-[(4-chlorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile;3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(Cc2ccc(Cl)cc2)C1=O.CC1(C)CCC(C#N)C1=O
InChIInChI=1S/C15H16ClNO.C8H11NO/c1-14(2)7-8-15(10-17,13(14)18)9-11-3-5-12(16)6-4-11;1-8(2)4-3-6(5-9)7(8)10/h3-6H,7-9H2,1-2H3;6H,3-4H2,1-2H3
InChIKeyRUTUQAFTLDAJHE-UHFFFAOYSA-N
MW398.93 g/mol
LogP5.30
Rot. Bonds2

About 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile;3,3-dimethyl-2-oxocyclopentane-1-carbonitrile

1-[(4-chlorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile;3,3-dimethyl-2-oxocyclopentane-1-carbonitrile (PubChem CID 160734507) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile;3,3-dimethyl-2-oxocyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile;3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
PubChem CID160734507
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name1-[(4-chlorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile;3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(Cc2ccc(Cl)cc2)C1=O.CC1(C)CCC(C#N)C1=O
InChIInChI=1S/C15H16ClNO.C8H11NO/c1-14(2)7-8-15(10-17,13(14)18)9-11-3-5-12(16)6-4-11;1-8(2)4-3-6(5-9)7(8)10/h3-6H,7-9H2,1-2H3;6H,3-4H2,1-2H3
InChIKeyRUTUQAFTLDAJHE-UHFFFAOYSA-N
XLogP5.30
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile;3,3-dimethyl-2-oxocyclopentane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile;3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile;3,3-dimethyl-2-oxocyclopentane-1-carbonitrile (CID 160734507) is 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile;3,3-dimethyl-2-oxocyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile;3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile;3,3-dimethyl-2-oxocyclopentane-1-carbonitrile is CC1(C)CCC(C#N)(Cc2ccc(Cl)cc2)C1=O.CC1(C)CCC(C#N)C1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile;3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
The InChIKey is RUTUQAFTLDAJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO.C8H11NO/c1-14(2)7-8-15(10-17,13(14)18)9-11-3-5-12(16)6-4-11;1-8(2)4-3-6(5-9)7(8)10/h3-6H,7-9H2,1-2H3;6H,3-4H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile;3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
1-[(4-chlorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile;3,3-dimethyl-2-oxocyclopentane-1-carbonitrile has a molecular weight of 398.93 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile;3,3-dimethyl-2-oxocyclopentane-1-carbonitrile is sourced from PubChem (CID 160734507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).