benzyl 4-bromo-2-methylbenzoate

C15H13BrO2 — CID 22568915

IUPACbenzyl 4-bromo-2-methylbenzoate
SMILESCc1cc(Br)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C15H13BrO2/c1-11-9-13(16)7-8-14(11)15(17)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyQEZVRJNTXBDINZ-UHFFFAOYSA-N
MW305.17 g/mol
LogP4.11
Rot. Bonds3

About benzyl 4-bromo-2-methylbenzoate

benzyl 4-bromo-2-methylbenzoate (PubChem CID 22568915) has the molecular formula C15H13BrO2 and a molecular weight of 305.17 g/mol. Its IUPAC name is benzyl 4-bromo-2-methylbenzoate.

Molecular Properties

Compound Namebenzyl 4-bromo-2-methylbenzoate
PubChem CID22568915
Molecular FormulaC15H13BrO2
Molecular Weight305.17 g/mol
Exact Mass304.01
IUPAC Namebenzyl 4-bromo-2-methylbenzoate
SMILESCc1cc(Br)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C15H13BrO2/c1-11-9-13(16)7-8-14(11)15(17)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyQEZVRJNTXBDINZ-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
benzyl 4-bromo-2-(2-methoxyethoxy)benzoate
CID 162393059
benzyl 4-bromobenzoate
CID 603177
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034
benzyl 4-bromo-2-piperidin-1-ylbenzoate
CID 155908751
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
decyl 4-bromo-2-methylbenzoate
CID 150872664
(3-methylphenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786463
methyl 2-methyl-4-(2-oxo-2-phenylmethoxyethyl)benzoate
CID 175494414
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807

Frequently Asked Questions

What is the IUPAC name of benzyl 4-bromo-2-methylbenzoate?
The IUPAC name of benzyl 4-bromo-2-methylbenzoate (CID 22568915) is benzyl 4-bromo-2-methylbenzoate.
What is the SMILES notation for benzyl 4-bromo-2-methylbenzoate?
The canonical SMILES for benzyl 4-bromo-2-methylbenzoate is Cc1cc(Br)ccc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-bromo-2-methylbenzoate?
The InChIKey is QEZVRJNTXBDINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2/c1-11-9-13(16)7-8-14(11)15(17)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of benzyl 4-bromo-2-methylbenzoate?
benzyl 4-bromo-2-methylbenzoate has a molecular weight of 305.17 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-bromo-2-methylbenzoate is sourced from PubChem (CID 22568915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).