1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene

C17H23NO2 — CID 117112620

IUPAC1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene
SMILESCOC(C)(C)Cc1cccc(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C17H23NO2/c1-16(2,20-3)12-14-7-6-8-15(11-14)17(18-13-19)9-4-5-10-17/h6-8,11H,4-5,9-10,12H2,1-3H3
InChIKeyYHLHBGFDIGRUEY-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.76
Rot. Bonds5

About 1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene

1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene (PubChem CID 117112620) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene
PubChem CID117112620
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene
SMILESCOC(C)(C)Cc1cccc(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C17H23NO2/c1-16(2,20-3)12-14-7-6-8-15(11-14)17(18-13-19)9-4-5-10-17/h6-8,11H,4-5,9-10,12H2,1-3H3
InChIKeyYHLHBGFDIGRUEY-UHFFFAOYSA-N
XLogP3.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene
CID 117346277
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene
CID 117112987
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene
CID 117113006
1-[3-(2-methoxy-2-methylpropyl)phenyl]cyclopropan-1-ol
CID 117117355
1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene
CID 117312330
1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene
CID 117112470
1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene
CID 117397159
1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol
CID 117112487
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene
CID 117319194
1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene
CID 117334446
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene?
The IUPAC name of 1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene (CID 117112620) is 1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene.
What is the SMILES notation for 1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene?
The canonical SMILES for 1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene is COC(C)(C)Cc1cccc(C2(N=C=O)CCCC2)c1.
What is the InChIKey of 1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene?
The InChIKey is YHLHBGFDIGRUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-16(2,20-3)12-14-7-6-8-15(11-14)17(18-13-19)9-4-5-10-17/h6-8,11H,4-5,9-10,12H2,1-3H3.
What are the key properties of 1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene?
1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene has a molecular weight of 273.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene is sourced from PubChem (CID 117112620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).