5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene

C13H14BrNO2 — CID 117477025

IUPAC5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene
SMILESCOc1c(C)cc(Br)cc1C1(N=C=O)CCC1
InChIInChI=1S/C13H14BrNO2/c1-9-6-10(14)7-11(12(9)17-2)13(15-8-16)4-3-5-13/h6-7H,3-5H2,1-2H3
InChIKeyCFCIOTMXDFMWQS-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.48
Rot. Bonds3

About 5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene

5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene (PubChem CID 117477025) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene.

Molecular Properties

Compound Name5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene
PubChem CID117477025
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene
SMILESCOc1c(C)cc(Br)cc1C1(N=C=O)CCC1
InChIInChI=1S/C13H14BrNO2/c1-9-6-10(14)7-11(12(9)17-2)13(15-8-16)4-3-5-13/h6-7H,3-5H2,1-2H3
InChIKeyCFCIOTMXDFMWQS-UHFFFAOYSA-N
XLogP3.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.48
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

3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
CID 117494887
1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene
CID 117496755
1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 117485610
4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol
CID 117422804
5-tert-butyl-1-(1-isocyanatocyclobutyl)-2,3-dimethoxybenzene
CID 117467578
1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene
CID 117467580
1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene
CID 117436262
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
CID 117342002
6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117431375
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene?
The IUPAC name of 5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene (CID 117477025) is 5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene.
What is the SMILES notation for 5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene?
The canonical SMILES for 5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene is COc1c(C)cc(Br)cc1C1(N=C=O)CCC1.
What is the InChIKey of 5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene?
The InChIKey is CFCIOTMXDFMWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-9-6-10(14)7-11(12(9)17-2)13(15-8-16)4-3-5-13/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene?
5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene has a molecular weight of 296.16 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene is sourced from PubChem (CID 117477025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).