3-bromopropyl 2-bromo-3-methylbenzoate

C11H12Br2O2 — CID 169490513

IUPAC3-bromopropyl 2-bromo-3-methylbenzoate
SMILESCc1cccc(C(=O)OCCCBr)c1Br
InChIInChI=1S/C11H12Br2O2/c1-8-4-2-5-9(10(8)13)11(14)15-7-3-6-12/h2,4-5H,3,6-7H2,1H3
InChIKeyMWGPJHNQKJPTPH-UHFFFAOYSA-N
MW336.02 g/mol
LogP3.70
Rot. Bonds4

About 3-bromopropyl 2-bromo-3-methylbenzoate

3-bromopropyl 2-bromo-3-methylbenzoate (PubChem CID 169490513) has the molecular formula C11H12Br2O2 and a molecular weight of 336.02 g/mol. Its IUPAC name is 3-bromopropyl 2-bromo-3-methylbenzoate.

Molecular Properties

Compound Name3-bromopropyl 2-bromo-3-methylbenzoate
PubChem CID169490513
Molecular FormulaC11H12Br2O2
Molecular Weight336.02 g/mol
Exact Mass333.92
IUPAC Name3-bromopropyl 2-bromo-3-methylbenzoate
SMILESCc1cccc(C(=O)OCCCBr)c1Br
InChIInChI=1S/C11H12Br2O2/c1-8-4-2-5-9(10(8)13)11(14)15-7-3-6-12/h2,4-5H,3,6-7H2,1H3
InChIKeyMWGPJHNQKJPTPH-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.02
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

amino 2-bromo-3-methylbenzoate
CID 174814289
2-methylpropyl 2-bromo-3-methylbenzoate
CID 171989965
3-bromopropyl 2,5-dimethylbenzoate
CID 101290090
5-hydroxypentyl 2-amino-3-methylbenzoate
CID 62229599
6-hydroxyhexyl 2-amino-3-methylbenzoate
CID 103925149
2-bromo-N-(3-bromopropyl)-3-methyl-N-propan-2-ylbenzamide
CID 107983921
3-chloropropyl 2-methylbenzoate
CID 101290040
3-cyanopropyl 2-amino-3-methylbenzoate
CID 60733416
4-oxopentyl 2-methylbenzoate
CID 78846435
tridecyl 2-methylbenzoate
CID 530568
2-bromo-N-(2-hydroxyethoxy)-3-methylbenzamide
CID 166001059
4-methylpentyl 2-methylbenzoate
CID 576918

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl 2-bromo-3-methylbenzoate?
The IUPAC name of 3-bromopropyl 2-bromo-3-methylbenzoate (CID 169490513) is 3-bromopropyl 2-bromo-3-methylbenzoate.
What is the SMILES notation for 3-bromopropyl 2-bromo-3-methylbenzoate?
The canonical SMILES for 3-bromopropyl 2-bromo-3-methylbenzoate is Cc1cccc(C(=O)OCCCBr)c1Br.
What is the InChIKey of 3-bromopropyl 2-bromo-3-methylbenzoate?
The InChIKey is MWGPJHNQKJPTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O2/c1-8-4-2-5-9(10(8)13)11(14)15-7-3-6-12/h2,4-5H,3,6-7H2,1H3.
What are the key properties of 3-bromopropyl 2-bromo-3-methylbenzoate?
3-bromopropyl 2-bromo-3-methylbenzoate has a molecular weight of 336.02 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl 2-bromo-3-methylbenzoate is sourced from PubChem (CID 169490513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).