3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene

C14H16BrNO2 — CID 117494887

IUPAC3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
SMILESCOc1c(C2(N=C=O)CCCC2)ccc(C)c1Br
InChIInChI=1S/C14H16BrNO2/c1-10-5-6-11(13(18-2)12(10)15)14(16-9-17)7-3-4-8-14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyGABSQOJIWXPMJT-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.87
Rot. Bonds3

About 3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene

3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene (PubChem CID 117494887) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene.

Molecular Properties

Compound Name3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
PubChem CID117494887
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
SMILESCOc1c(C2(N=C=O)CCCC2)ccc(C)c1Br
InChIInChI=1S/C14H16BrNO2/c1-10-5-6-11(13(18-2)12(10)15)14(16-9-17)7-3-4-8-14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyGABSQOJIWXPMJT-UHFFFAOYSA-N
XLogP3.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.87
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-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117431375
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene
CID 117477025
1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117334453
2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117453030
6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117360104
1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117334412
1-(3-bromo-2-methoxy-4-methylphenyl)cyclohexan-1-amine
CID 117480335
1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene
CID 117112671
1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene
CID 117496755
1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene
CID 117315366

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene?
The IUPAC name of 3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene (CID 117494887) is 3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene.
What is the SMILES notation for 3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene?
The canonical SMILES for 3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene is COc1c(C2(N=C=O)CCCC2)ccc(C)c1Br.
What is the InChIKey of 3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene?
The InChIKey is GABSQOJIWXPMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-10-5-6-11(13(18-2)12(10)15)14(16-9-17)7-3-4-8-14/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene?
3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene has a molecular weight of 310.19 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene is sourced from PubChem (CID 117494887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).