1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene

C17H23NO3 — CID 117467580

IUPAC1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene
SMILESCOc1cc(C(C)(C)C)c(OC)c(C2(N=C=O)CCC2)c1
InChIInChI=1S/C17H23NO3/c1-16(2,3)13-9-12(20-4)10-14(15(13)21-5)17(18-11-19)7-6-8-17/h9-10H,6-8H2,1-5H3
InChIKeyWJFQKJYFFHLRKO-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.72
Rot. Bonds4

About 1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene

1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene (PubChem CID 117467580) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene
PubChem CID117467580
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene
SMILESCOc1cc(C(C)(C)C)c(OC)c(C2(N=C=O)CCC2)c1
InChIInChI=1S/C17H23NO3/c1-16(2,3)13-9-12(20-4)10-14(15(13)21-5)17(18-11-19)7-6-8-17/h9-10H,6-8H2,1-5H3
InChIKeyWJFQKJYFFHLRKO-UHFFFAOYSA-N
XLogP3.72
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene
CID 117440481
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene
CID 117463302
5-tert-butyl-1-(1-isocyanatocyclobutyl)-2,3-dimethoxybenzene
CID 117467578
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene
CID 117478870
1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene
CID 117436262
1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene
CID 117370308
1-(3-tert-butyl-2,5-dimethoxyphenyl)cyclohexan-1-amine
CID 117470953
5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene
CID 117477025
6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 117485610
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene?
The IUPAC name of 1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene (CID 117467580) is 1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene.
What is the SMILES notation for 1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene?
The canonical SMILES for 1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene is COc1cc(C(C)(C)C)c(OC)c(C2(N=C=O)CCC2)c1.
What is the InChIKey of 1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene?
The InChIKey is WJFQKJYFFHLRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-16(2,3)13-9-12(20-4)10-14(15(13)21-5)17(18-11-19)7-6-8-17/h9-10H,6-8H2,1-5H3.
What are the key properties of 1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene?
1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene has a molecular weight of 289.38 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene is sourced from PubChem (CID 117467580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).