1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene

C15H19NO2 — CID 117112987

IUPAC1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene
SMILESCOC(C)(C)c1cccc(C2(N=C=O)CCC2)c1
InChIInChI=1S/C15H19NO2/c1-14(2,18-3)12-6-4-7-13(10-12)15(16-11-17)8-5-9-15/h4,6-7,10H,5,8-9H2,1-3H3
InChIKeyZAXLGDRXQMHNSR-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.28
Rot. Bonds4

About 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene

1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene (PubChem CID 117112987) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene
PubChem CID117112987
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene
SMILESCOC(C)(C)c1cccc(C2(N=C=O)CCC2)c1
InChIInChI=1S/C15H19NO2/c1-14(2,18-3)12-6-4-7-13(10-12)15(16-11-17)8-5-9-15/h4,6-7,10H,5,8-9H2,1-3H3
InChIKeyZAXLGDRXQMHNSR-UHFFFAOYSA-N
XLogP3.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.28
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-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene
CID 117112470
1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene
CID 117112620
2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
CID 117112521
1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
CID 83412563
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
1-[3-(2-methoxypropan-2-yl)phenyl]cyclopentan-1-amine
CID 117112730
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
CID 117358095
1-[3-(2-methoxypropan-2-yl)phenyl]cyclopropan-1-amine
CID 117112366
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene
CID 117113006
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
[3-(1-isocyanatocyclobutyl)phenyl]cycloheptane
CID 117426969

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene?
The IUPAC name of 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene (CID 117112987) is 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene.
What is the SMILES notation for 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene?
The canonical SMILES for 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene is COC(C)(C)c1cccc(C2(N=C=O)CCC2)c1.
What is the InChIKey of 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene?
The InChIKey is ZAXLGDRXQMHNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-14(2,18-3)12-6-4-7-13(10-12)15(16-11-17)8-5-9-15/h4,6-7,10H,5,8-9H2,1-3H3.
What are the key properties of 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene?
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene has a molecular weight of 245.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene is sourced from PubChem (CID 117112987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).