1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene

C15H19NO2 — CID 117113006

IUPAC1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene
SMILESCOC(C)Cc1cccc(C2(N=C=O)CCC2)c1
InChIInChI=1S/C15H19NO2/c1-12(18-2)9-13-5-3-6-14(10-13)15(16-11-17)7-4-8-15/h3,5-6,10,12H,4,7-9H2,1-2H3
InChIKeyQBWOFMDKQURHGC-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.98
Rot. Bonds5

About 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene

1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene (PubChem CID 117113006) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene
PubChem CID117113006
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene
SMILESCOC(C)Cc1cccc(C2(N=C=O)CCC2)c1
InChIInChI=1S/C15H19NO2/c1-12(18-2)9-13-5-3-6-14(10-13)15(16-11-17)7-4-8-15/h3,5-6,10,12H,4,7-9H2,1-2H3
InChIKeyQBWOFMDKQURHGC-UHFFFAOYSA-N
XLogP2.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.98
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-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol
CID 117112487
1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene
CID 117319194
1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene
CID 117112620
1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene
CID 117312330
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene
CID 117112987
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene
CID 117397159
1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene
CID 117346277
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
1-ethoxy-3-(1-isocyanatocyclopropyl)benzene
CID 105455219
1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol
CID 117370399

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene?
The IUPAC name of 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene (CID 117113006) is 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene.
What is the SMILES notation for 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene?
The canonical SMILES for 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene is COC(C)Cc1cccc(C2(N=C=O)CCC2)c1.
What is the InChIKey of 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene?
The InChIKey is QBWOFMDKQURHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-12(18-2)9-13-5-3-6-14(10-13)15(16-11-17)7-4-8-15/h3,5-6,10,12H,4,7-9H2,1-2H3.
What are the key properties of 1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene?
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene has a molecular weight of 245.32 g/mol, XLogP of 2.98, 5 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-methoxypropyl)benzene is sourced from PubChem (CID 117113006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).