2-methylpropyl 2-bromo-3-methylbenzoate

C12H15BrO2 — CID 171989965

IUPAC2-methylpropyl 2-bromo-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(C)C)c1Br
InChIInChI=1S/C12H15BrO2/c1-8(2)7-15-12(14)10-6-4-5-9(3)11(10)13/h4-6,8H,7H2,1-3H3
InChIKeyCMTWSLWCQNFUAS-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.57
Rot. Bonds3

About 2-methylpropyl 2-bromo-3-methylbenzoate

2-methylpropyl 2-bromo-3-methylbenzoate (PubChem CID 171989965) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 2-methylpropyl 2-bromo-3-methylbenzoate.

Molecular Properties

Compound Name2-methylpropyl 2-bromo-3-methylbenzoate
PubChem CID171989965
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name2-methylpropyl 2-bromo-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(C)C)c1Br
InChIInChI=1S/C12H15BrO2/c1-8(2)7-15-12(14)10-6-4-5-9(3)11(10)13/h4-6,8H,7H2,1-3H3
InChIKeyCMTWSLWCQNFUAS-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

amino 2-bromo-3-methylbenzoate
CID 174814289
2-methylpropyl 3-methyl-2-(2-methylpropoxy)benzoate
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CID 169490513
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
1-(2-bromo-3-methylphenyl)-4-methylpentan-1-one
CID 107984447
bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502142
2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423523
2-hydroxypropyl 2-amino-3-methylbenzoate
CID 65279683
bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate
CID 23502306
2-methylpropyl 2-benzoylbenzoate
CID 142743650
1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate
CID 69118928

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-bromo-3-methylbenzoate?
The IUPAC name of 2-methylpropyl 2-bromo-3-methylbenzoate (CID 171989965) is 2-methylpropyl 2-bromo-3-methylbenzoate.
What is the SMILES notation for 2-methylpropyl 2-bromo-3-methylbenzoate?
The canonical SMILES for 2-methylpropyl 2-bromo-3-methylbenzoate is Cc1cccc(C(=O)OCC(C)C)c1Br.
What is the InChIKey of 2-methylpropyl 2-bromo-3-methylbenzoate?
The InChIKey is CMTWSLWCQNFUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-8(2)7-15-12(14)10-6-4-5-9(3)11(10)13/h4-6,8H,7H2,1-3H3.
What are the key properties of 2-methylpropyl 2-bromo-3-methylbenzoate?
2-methylpropyl 2-bromo-3-methylbenzoate has a molecular weight of 271.15 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-bromo-3-methylbenzoate is sourced from PubChem (CID 171989965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).