methyl 2-bromo-5-methylbenzoate

C9H9BrO2 — CID 15110996

IUPACmethyl 2-bromo-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1Br
InChIInChI=1S/C9H9BrO2/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5H,1-2H3
InChIKeyPYRAZCQFEMNXJA-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.54
Rot. Bonds1

About methyl 2-bromo-5-methylbenzoate

methyl 2-bromo-5-methylbenzoate (PubChem CID 15110996) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is methyl 2-bromo-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-methylbenzoate
PubChem CID15110996
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Namemethyl 2-bromo-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1Br
InChIInChI=1S/C9H9BrO2/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5H,1-2H3
InChIKeyPYRAZCQFEMNXJA-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate
CID 81109488
methyl 2-bromo-5-hydrazinylbenzoate
CID 130053361
2-bromo-5-methylbenzoic acid;ethane
CID 142935649
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
ethane;methyl 5-methyl-2-sulfanylbenzoate
CID 142542587
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
methyl 2-bromo-5-(2-methylphenyl)benzoate
CID 170794913
2-bromo-1-(2-bromo-5-methylphenyl)ethanone
CID 81117333
methyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate
CID 52911220
methyl 2-(3-bromopropanoyl)-4-methylbenzoate
CID 134633943
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-bromo-5-methylbenzamide
CID 171385167
N-(1-amino-1-oxopropan-2-yl)-2-bromo-5-methylbenzamide
CID 80980301

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-methylbenzoate?
The IUPAC name of methyl 2-bromo-5-methylbenzoate (CID 15110996) is methyl 2-bromo-5-methylbenzoate.
What is the SMILES notation for methyl 2-bromo-5-methylbenzoate?
The canonical SMILES for methyl 2-bromo-5-methylbenzoate is COC(=O)c1cc(C)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-methylbenzoate?
The InChIKey is PYRAZCQFEMNXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5H,1-2H3.
What are the key properties of methyl 2-bromo-5-methylbenzoate?
methyl 2-bromo-5-methylbenzoate has a molecular weight of 229.07 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-methylbenzoate is sourced from PubChem (CID 15110996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).