1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene

C17H23NO2 — CID 117436262

IUPAC1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)c(C2(N=C=O)CCC2)cc1C(C)(C)C
InChIInChI=1S/C17H23NO2/c1-12-9-15(20-5)14(16(2,3)4)10-13(12)17(18-11-19)7-6-8-17/h9-10H,6-8H2,1-5H3
InChIKeyJEZUJISKVDXRSK-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.02
Rot. Bonds3

About 1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene

1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene (PubChem CID 117436262) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene.

Molecular Properties

Compound Name1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene
PubChem CID117436262
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)c(C2(N=C=O)CCC2)cc1C(C)(C)C
InChIInChI=1S/C17H23NO2/c1-12-9-15(20-5)14(16(2,3)4)10-13(12)17(18-11-19)7-6-8-17/h9-10H,6-8H2,1-5H3
InChIKeyJEZUJISKVDXRSK-UHFFFAOYSA-N
XLogP4.02
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.02
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

5-tert-butyl-1-(1-isocyanatocyclobutyl)-2,3-dimethoxybenzene
CID 117467578
1-fluoro-5-(1-isocyanatocyclopropyl)-2-methoxy-4-methylbenzene
CID 84787809
1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene
CID 117467580
2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol
CID 117436304
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
CID 117342002
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
CID 117485360
1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene
CID 117370308
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene
CID 117496207
6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 117485610
1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene
CID 117440481

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene?
The IUPAC name of 1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene (CID 117436262) is 1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene.
What is the SMILES notation for 1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene?
The canonical SMILES for 1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene is COc1cc(C)c(C2(N=C=O)CCC2)cc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene?
The InChIKey is JEZUJISKVDXRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-9-15(20-5)14(16(2,3)4)10-13(12)17(18-11-19)7-6-8-17/h9-10H,6-8H2,1-5H3.
What are the key properties of 1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene?
1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene has a molecular weight of 273.38 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene is sourced from PubChem (CID 117436262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).