methyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate

C13H13BrO3 — CID 134986247

IUPACmethyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(C)CC1(Br)C(=O)c1ccccc1
InChIInChI=1S/C13H13BrO3/c1-12(11(16)17-2)8-13(12,14)10(15)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyVIABFBTWHRPHOM-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.59
Rot. Bonds3

About methyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate

methyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate (PubChem CID 134986247) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is methyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate
PubChem CID134986247
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Namemethyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(C)CC1(Br)C(=O)c1ccccc1
InChIInChI=1S/C13H13BrO3/c1-12(11(16)17-2)8-13(12,14)10(15)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyVIABFBTWHRPHOM-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-benzoyloxirane-2-carboxylate
CID 14685242
dimethyl (1S,5S)-1-methyl-5-(1-phenylethenyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 11716632
(2,2-dibromo-1-methylcyclopropyl) benzoate
CID 134894705
methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 139095289
methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 15129471
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
methyl 1'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate
CID 122463415
methyl 4-benzoyloxy-1,2,2,6,6-pentamethylpiperidine-4-carboxylate
CID 5282357
methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
CID 12031311
dimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate
CID 10493573
(1-methylcyclopent-3-en-1-yl)-phenylmethanone
CID 11106063
(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
CID 132510708

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate?
The IUPAC name of methyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate (CID 134986247) is methyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate is COC(=O)C1(C)CC1(Br)C(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate?
The InChIKey is VIABFBTWHRPHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-12(11(16)17-2)8-13(12,14)10(15)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate?
methyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate has a molecular weight of 297.15 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 134986247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).