bromo 4-(2-bromoethyl)-2-methylbenzoate

C10H10Br2O2 — CID 174619261

IUPACbromo 4-(2-bromoethyl)-2-methylbenzoate
SMILESCc1cc(CCBr)ccc1C(=O)OBr
InChIInChI=1S/C10H10Br2O2/c1-7-6-8(4-5-11)2-3-9(7)10(13)14-12/h2-3,6H,4-5H2,1H3
InChIKeyXHCBAPXKCAZPIT-UHFFFAOYSA-N
MW322.00 g/mol
LogP3.40
Rot. Bonds3

About bromo 4-(2-bromoethyl)-2-methylbenzoate

bromo 4-(2-bromoethyl)-2-methylbenzoate (PubChem CID 174619261) has the molecular formula C10H10Br2O2 and a molecular weight of 322.00 g/mol. Its IUPAC name is bromo 4-(2-bromoethyl)-2-methylbenzoate.

Molecular Properties

Compound Namebromo 4-(2-bromoethyl)-2-methylbenzoate
PubChem CID174619261
Molecular FormulaC10H10Br2O2
Molecular Weight322.00 g/mol
Exact Mass319.90
IUPAC Namebromo 4-(2-bromoethyl)-2-methylbenzoate
SMILESCc1cc(CCBr)ccc1C(=O)OBr
InChIInChI=1S/C10H10Br2O2/c1-7-6-8(4-5-11)2-3-9(7)10(13)14-12/h2-3,6H,4-5H2,1H3
InChIKeyXHCBAPXKCAZPIT-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.00
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(2-bromoethyl)-2-methylbenzoate
CID 19688473
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid
CID 176900475
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
ethyl 4-(2-bromoethyl)-2-chlorobenzoate
CID 174282952
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid
CID 56987862
methyl 2-methyl-4-(4-oxopentyl)benzoate
CID 11128237
1-bromo-4-(2-bromoethyl)-2-methylbenzene
CID 66480318
4-(2-bromoethyl)-1-chloro-2-methylbenzene
CID 70098865
methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 171792318
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163

Frequently Asked Questions

What is the IUPAC name of bromo 4-(2-bromoethyl)-2-methylbenzoate?
The IUPAC name of bromo 4-(2-bromoethyl)-2-methylbenzoate (CID 174619261) is bromo 4-(2-bromoethyl)-2-methylbenzoate.
What is the SMILES notation for bromo 4-(2-bromoethyl)-2-methylbenzoate?
The canonical SMILES for bromo 4-(2-bromoethyl)-2-methylbenzoate is Cc1cc(CCBr)ccc1C(=O)OBr.
What is the InChIKey of bromo 4-(2-bromoethyl)-2-methylbenzoate?
The InChIKey is XHCBAPXKCAZPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O2/c1-7-6-8(4-5-11)2-3-9(7)10(13)14-12/h2-3,6H,4-5H2,1H3.
What are the key properties of bromo 4-(2-bromoethyl)-2-methylbenzoate?
bromo 4-(2-bromoethyl)-2-methylbenzoate has a molecular weight of 322.00 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 4-(2-bromoethyl)-2-methylbenzoate is sourced from PubChem (CID 174619261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).