methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate

C7H11BrO2 — CID 549186

IUPACmethyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(Br)C1(C)C
InChIInChI=1S/C7H11BrO2/c1-7(2)4(5(7)8)6(9)10-3/h4-5H,1-3H3
InChIKeyWVCAMTYVOXYMIU-UHFFFAOYSA-N
MW207.07 g/mol
LogP1.58
Rot. Bonds1

About methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate

methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 549186) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID549186
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Namemethyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(Br)C1(C)C
InChIInChI=1S/C7H11BrO2/c1-7(2)4(5(7)8)6(9)10-3/h4-5H,1-3H3
InChIKeyWVCAMTYVOXYMIU-UHFFFAOYSA-N
XLogP1.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 51.58
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

cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041474
trans-methyl (1R,3R)-3-[(1S,2S)-1,2-dihydroxy-2-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]ethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10957988
cis-methyl (1R,3R)-3-(2,2-dibromo-3-hydroxy-3-methylcyclopropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 134865359
trans-methyl (1S,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70262373
2-O-tert-butyl 1-O-methyl 3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 13041622
trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 7023133
methyl 3-carbonochloridoyloxy-2,2-dimethylcyclopropane-1-carboxylate
CID 88742944
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
(Z)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)prop-2-enoic acid
CID 139635749
trans-methyl (1S,3R)-3-ethylsulfanyl-2,2-dimethylcyclopropane-1-carboxylate
CID 102061074
dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 5081715
trans-methyl (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12607838

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate (CID 549186) is methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)C1C(Br)C1(C)C.
What is the InChIKey of methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is WVCAMTYVOXYMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-7(2)4(5(7)8)6(9)10-3/h4-5H,1-3H3.
What are the key properties of methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate?
methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 207.07 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 549186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).