methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate

C14H17BrO3 — CID 116842825

IUPACmethyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cc(Br)ccc2OC)CC1(C)C
InChIInChI=1S/C14H17BrO3/c1-13(2)8-14(13,12(16)18-4)10-7-9(15)5-6-11(10)17-3/h5-7H,8H2,1-4H3
InChIKeyAUNKQNZWPYLDBU-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.30
Rot. Bonds3

About methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate

methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 116842825) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID116842825
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Namemethyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cc(Br)ccc2OC)CC1(C)C
InChIInChI=1S/C14H17BrO3/c1-13(2)8-14(13,12(16)18-4)10-7-9(15)5-6-11(10)17-3/h5-7H,8H2,1-4H3
InChIKeyAUNKQNZWPYLDBU-UHFFFAOYSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842814
methyl 2,2-dimethyl-1-(2,4,5-trimethylphenyl)cyclopropane-1-carboxylate
CID 116842847
methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate
CID 101227147
5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid
CID 118435868
methyl 1-(2-amino-5-bromophenyl)cyclopropane-1-carboxylate
CID 170008442
methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate
CID 116873444
ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate
CID 116875798
4-bromo-1-methoxy-2-(1-methylcyclohexyl)benzene
CID 10684359
methyl 1-(5-bromo-2-methylphenyl)cyclopropane-1-carboxylate
CID 116964024
1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116874689
methyl (1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 158871678
dimethyl 3,6-dibromofluorene-9,9-dicarboxylate
CID 139293216

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 116842825) is methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)C1(c2cc(Br)ccc2OC)CC1(C)C.
What is the InChIKey of methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is AUNKQNZWPYLDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-13(2)8-14(13,12(16)18-4)10-7-9(15)5-6-11(10)17-3/h5-7H,8H2,1-4H3.
What are the key properties of methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate?
methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 313.19 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 116842825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).