1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene

C14H18BrClO2 — CID 107002722

IUPAC1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene
SMILESCOc1cc(Cl)c(C(Br)C2CC2(C)C)cc1OC
InChIInChI=1S/C14H18BrClO2/c1-14(2)7-9(14)13(15)8-5-11(17-3)12(18-4)6-10(8)16/h5-6,9,13H,7H2,1-4H3
InChIKeyARFMEWOKOUXQMN-UHFFFAOYSA-N
MW333.65 g/mol
LogP4.84
Rot. Bonds4

About 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene

1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene (PubChem CID 107002722) has the molecular formula C14H18BrClO2 and a molecular weight of 333.65 g/mol. Its IUPAC name is 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene.

Molecular Properties

Compound Name1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene
PubChem CID107002722
Molecular FormulaC14H18BrClO2
Molecular Weight333.65 g/mol
Exact Mass332.02
IUPAC Name1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene
SMILESCOc1cc(Cl)c(C(Br)C2CC2(C)C)cc1OC
InChIInChI=1S/C14H18BrClO2/c1-14(2)7-9(14)13(15)8-5-11(17-3)12(18-4)6-10(8)16/h5-6,9,13H,7H2,1-4H3
InChIKeyARFMEWOKOUXQMN-UHFFFAOYSA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.65
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64906024
7-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66395194
1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 107182325
1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 107182324
(2-chloro-4,5-diethoxyphenyl)-(2,2-dimethylcyclopropyl)methanamine
CID 107000928
1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 107182571
1-(2-chloro-4,5-dimethoxyphenyl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 66476105
1-[bromo-(2-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 63444828
(2-chloro-4,5-dimethoxyphenyl)-(1-methylcyclohexyl)methanol
CID 106828309
(5-chloro-2-methoxyphenyl)-(2,2-dimethylcyclopropyl)methanamine
CID 107001396
1-[bromo-(2-bromophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 63445141
1-[bromo-(2,4-dibromophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 107958777

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene?
The IUPAC name of 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene (CID 107002722) is 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene.
What is the SMILES notation for 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene?
The canonical SMILES for 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene is COc1cc(Cl)c(C(Br)C2CC2(C)C)cc1OC.
What is the InChIKey of 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene?
The InChIKey is ARFMEWOKOUXQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO2/c1-14(2)7-9(14)13(15)8-5-11(17-3)12(18-4)6-10(8)16/h5-6,9,13H,7H2,1-4H3.
What are the key properties of 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene?
1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene has a molecular weight of 333.65 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene is sourced from PubChem (CID 107002722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).