4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene

C13H14BrNO3 — CID 117496752

IUPAC4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene
SMILESCOc1cc(C)c(Br)c(C2(N=C=O)CC2)c1OC
InChIInChI=1S/C13H14BrNO3/c1-8-6-9(17-2)12(18-3)10(11(8)14)13(4-5-13)15-7-16/h6H,4-5H2,1-3H3
InChIKeyQNENREGPYQBXLL-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.10
Rot. Bonds4

About 4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene

4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene (PubChem CID 117496752) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene.

Molecular Properties

Compound Name4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene
PubChem CID117496752
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene
SMILESCOc1cc(C)c(Br)c(C2(N=C=O)CC2)c1OC
InChIInChI=1S/C13H14BrNO3/c1-8-6-9(17-2)12(18-3)10(11(8)14)13(4-5-13)15-7-16/h6H,4-5H2,1-3H3
InChIKeyQNENREGPYQBXLL-UHFFFAOYSA-N
XLogP3.10
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.10
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

4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene
CID 117370441
3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol
CID 117499069
5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol
CID 117479756
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene
CID 84807798
3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene
CID 84787808
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-5-(1-isocyanatocyclopropyl)-2-methoxy-4-methylbenzene
CID 84787809
2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 117392075
4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol
CID 117337891
[1-(2-bromo-5,6-dimethoxy-3-methylphenyl)cyclobutyl]methanamine
CID 117499500

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene?
The IUPAC name of 4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene (CID 117496752) is 4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene.
What is the SMILES notation for 4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene?
The canonical SMILES for 4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene is COc1cc(C)c(Br)c(C2(N=C=O)CC2)c1OC.
What is the InChIKey of 4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene?
The InChIKey is QNENREGPYQBXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-8-6-9(17-2)12(18-3)10(11(8)14)13(4-5-13)15-7-16/h6H,4-5H2,1-3H3.
What are the key properties of 4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene?
4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene has a molecular weight of 312.16 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene is sourced from PubChem (CID 117496752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).