3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine

C16H19I2NO — CID 157419162

IUPAC3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine
SMILESCc1ccc(CC2(C#N)CCC(C)(C)C2=O)cc1.II
InChIInChI=1S/C16H19NO.I2/c1-12-4-6-13(7-5-12)10-16(11-17)9-8-15(2,3)14(16)18;1-2/h4-7H,8-10H2,1-3H3;
InChIKeyBPEXTVYZUZPULN-UHFFFAOYSA-N
MW495.14 g/mol
LogP5.21
Rot. Bonds2

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

3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine (PubChem CID 157419162) has the molecular formula C16H19I2NO and a molecular weight of 495.14 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine.

Molecular Properties

Compound Name3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine
PubChem CID157419162
Molecular FormulaC16H19I2NO
Molecular Weight495.14 g/mol
Exact Mass494.96
IUPAC Name3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine
SMILESCc1ccc(CC2(C#N)CCC(C)(C)C2=O)cc1.II
InChIInChI=1S/C16H19NO.I2/c1-12-4-6-13(7-5-12)10-16(11-17)9-8-15(2,3)14(16)18;1-2/h4-7H,8-10H2,1-3H3;
InChIKeyBPEXTVYZUZPULN-UHFFFAOYSA-N
XLogP5.21
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.14
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine?
The IUPAC name of 3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine (CID 157419162) is 3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine.
What is the SMILES notation for 3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine?
The canonical SMILES for 3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine is Cc1ccc(CC2(C#N)CCC(C)(C)C2=O)cc1.II.
What is the InChIKey of 3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine?
The InChIKey is BPEXTVYZUZPULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO.I2/c1-12-4-6-13(7-5-12)10-16(11-17)9-8-15(2,3)14(16)18;1-2/h4-7H,8-10H2,1-3H3;.
What are the key properties of 3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine?
3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine has a molecular weight of 495.14 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine is sourced from PubChem (CID 157419162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).