1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene

C17H23NO — CID 117397155

IUPAC1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene
SMILESCC(C)(C)Cc1ccc(C2(N=C=O)CCCC2)cc1
InChIInChI=1S/C17H23NO/c1-16(2,3)12-14-6-8-15(9-7-14)17(18-13-19)10-4-5-11-17/h6-9H,4-5,10-12H2,1-3H3
InChIKeyIWIKZXFFADXVME-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.38
Rot. Bonds3

About 1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene

1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene (PubChem CID 117397155) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene
PubChem CID117397155
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene
SMILESCC(C)(C)Cc1ccc(C2(N=C=O)CCCC2)cc1
InChIInChI=1S/C17H23NO/c1-16(2,3)12-14-6-8-15(9-7-14)17(18-13-19)10-4-5-11-17/h6-9H,4-5,10-12H2,1-3H3
InChIKeyIWIKZXFFADXVME-UHFFFAOYSA-N
XLogP4.38
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene (CID 117397155) is 1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene is CC(C)(C)Cc1ccc(C2(N=C=O)CCCC2)cc1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene?
The InChIKey is IWIKZXFFADXVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-16(2,3)12-14-6-8-15(9-7-14)17(18-13-19)10-4-5-11-17/h6-9H,4-5,10-12H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene?
1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene has a molecular weight of 257.38 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117397155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).