methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate

C12H13BrO3 — CID 172729107

IUPACmethyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1c1ccc(OCBr)cc1
InChIInChI=1S/C12H13BrO3/c1-15-12(14)11-6-10(11)8-2-4-9(5-3-8)16-7-13/h2-5,10-11H,6-7H2,1H3
InChIKeyHOAFZVALFWSXNK-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.69
Rot. Bonds4

About methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate

methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate (PubChem CID 172729107) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate
PubChem CID172729107
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Namemethyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1c1ccc(OCBr)cc1
InChIInChI=1S/C12H13BrO3/c1-15-12(14)11-6-10(11)8-2-4-9(5-3-8)16-7-13/h2-5,10-11H,6-7H2,1H3
InChIKeyHOAFZVALFWSXNK-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.69
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

trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
CID 124585525
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate
CID 124564799
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
methyl 2-[4-(methylamino)phenyl]cyclopropane-1-carboxylate
CID 59369268
dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 10616838
methyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate
CID 141133244
trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate
CID 72544165
methyl 2-(4-chlorosulfanylphenyl)cyclopropane-1-carboxylate
CID 156652998
trans-(1R,2R)-2-(4-ethoxyphenyl)cyclopropane-1-carboxylic acid
CID 39058010
methyl 2-(4-chlorosulfonylphenyl)cyclopropane-1-carboxylate
CID 87712134
trans-ethyl (1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropane-1-carboxylate
CID 66714771

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate (CID 172729107) is methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate is COC(=O)C1CC1c1ccc(OCBr)cc1.
What is the InChIKey of methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate?
The InChIKey is HOAFZVALFWSXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-15-12(14)11-6-10(11)8-2-4-9(5-3-8)16-7-13/h2-5,10-11H,6-7H2,1H3.
What are the key properties of methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate?
methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate has a molecular weight of 285.14 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 172729107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).