1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene

C15H19NO — CID 82081591

IUPAC1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C2(N=C=O)CCCC2)cc1
InChIInChI=1S/C15H19NO/c1-12(2)13-5-7-14(8-6-13)15(16-11-17)9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyZDRKSBJCZZGASK-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.92
Rot. Bonds3

About 1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene

1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene (PubChem CID 82081591) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
PubChem CID82081591
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C2(N=C=O)CCCC2)cc1
InChIInChI=1S/C15H19NO/c1-12(2)13-5-7-14(8-6-13)15(16-11-17)9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyZDRKSBJCZZGASK-UHFFFAOYSA-N
XLogP3.92
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.92
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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Related Compounds

2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene
CID 117414213
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene
CID 117370879
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol
CID 117112635
1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene
CID 117334446
1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene
CID 117397155
1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene
CID 117385253
4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene
CID 117490845
1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene
CID 117479141
4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 117453958
1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol
CID 117311993

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene?
The IUPAC name of 1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene (CID 82081591) is 1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene is CC(C)c1ccc(C2(N=C=O)CCCC2)cc1.
What is the InChIKey of 1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene?
The InChIKey is ZDRKSBJCZZGASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-12(2)13-5-7-14(8-6-13)15(16-11-17)9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene?
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene has a molecular weight of 229.32 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 82081591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).