methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate

C12H13BrO2 — CID 75487937

IUPACmethyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C12H13BrO2/c1-15-11(14)12(6-3-7-12)9-4-2-5-10(13)8-9/h2,4-5,8H,3,6-7H2,1H3
InChIKeyJIJJFPCPCIAIRE-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.04
Rot. Bonds2

About methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate

methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate (PubChem CID 75487937) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
PubChem CID75487937
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Namemethyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C12H13BrO2/c1-15-11(14)12(6-3-7-12)9-4-2-5-10(13)8-9/h2,4-5,8H,3,6-7H2,1H3
InChIKeyJIJJFPCPCIAIRE-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724218
methyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate
CID 158225865
1-(3-bromophenyl)cyclobutane-1-carboxylic acid
CID 16769973
methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate
CID 116989068
methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate
CID 116963863
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078
methyl 1-(3-methylphenyl)cyclopropane-1-carboxylate
CID 105444214
methyl 1-(6-bromonaphthalen-2-yl)cyclopropane-1-carboxylate
CID 89448912
methyl 1-(3-bromophenyl)-2-methylcyclopropane-1-carboxylate
CID 116843024
1-(3-bromophenyl)cyclohexane-1-carbohydrazide
CID 116844534
methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate
CID 116963872
methyl 1-pyridin-3-ylcyclobutane-1-carboxylate
CID 116963934

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate (CID 75487937) is methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate is COC(=O)C1(c2cccc(Br)c2)CCC1.
What is the InChIKey of methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate?
The InChIKey is JIJJFPCPCIAIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-15-11(14)12(6-3-7-12)9-4-2-5-10(13)8-9/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate?
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate has a molecular weight of 269.14 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 75487937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).