1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene

C16H20BrNO2 — CID 117112671

IUPAC1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene
SMILESCOc1c(C)c(C)c(C2(N=C=O)CCCC2)c(C)c1Br
InChIInChI=1S/C16H20BrNO2/c1-10-11(2)15(20-4)14(17)12(3)13(10)16(18-9-19)7-5-6-8-16/h5-8H2,1-4H3
InChIKeyARGLBAZDZCOPPE-UHFFFAOYSA-N
MW338.25 g/mol
LogP4.49
Rot. Bonds3

About 1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene

1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene (PubChem CID 117112671) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene.

Molecular Properties

Compound Name1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene
PubChem CID117112671
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene
SMILESCOc1c(C)c(C)c(C2(N=C=O)CCCC2)c(C)c1Br
InChIInChI=1S/C16H20BrNO2/c1-10-11(2)15(20-4)14(17)12(3)13(10)16(18-9-19)7-5-6-8-16/h5-8H2,1-4H3
InChIKeyARGLBAZDZCOPPE-UHFFFAOYSA-N
XLogP4.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 54.49
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-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
CID 117448869
1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117456022
1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene
CID 117447718
4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene
CID 117496752
[1-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)cyclopentyl]methanamine
CID 117113313
1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene
CID 117496755
5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol
CID 117479756
1-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)cyclopropan-1-amine
CID 117112420
1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene
CID 117416864
2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene
CID 117485718
5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene
CID 117477025

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene?
The IUPAC name of 1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene (CID 117112671) is 1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene.
What is the SMILES notation for 1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene?
The canonical SMILES for 1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene is COc1c(C)c(C)c(C2(N=C=O)CCCC2)c(C)c1Br.
What is the InChIKey of 1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene?
The InChIKey is ARGLBAZDZCOPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-10-11(2)15(20-4)14(17)12(3)13(10)16(18-9-19)7-5-6-8-16/h5-8H2,1-4H3.
What are the key properties of 1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene?
1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene has a molecular weight of 338.25 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene is sourced from PubChem (CID 117112671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).