3-bromopropyl 2,5-dimethylbenzoate

C12H15BrO2 — CID 101290090

IUPAC3-bromopropyl 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCCCBr)c1
InChIInChI=1S/C12H15BrO2/c1-9-4-5-10(2)11(8-9)12(14)15-7-3-6-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyXTNVKPBWPRWFOI-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.25
Rot. Bonds4

About 3-bromopropyl 2,5-dimethylbenzoate

3-bromopropyl 2,5-dimethylbenzoate (PubChem CID 101290090) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 3-bromopropyl 2,5-dimethylbenzoate.

Molecular Properties

Compound Name3-bromopropyl 2,5-dimethylbenzoate
PubChem CID101290090
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name3-bromopropyl 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCCCBr)c1
InChIInChI=1S/C12H15BrO2/c1-9-4-5-10(2)11(8-9)12(14)15-7-3-6-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyXTNVKPBWPRWFOI-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.25
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

iodomethyl 2,5-dimethylbenzoate
CID 23448965
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
3-bromopropyl 2-bromo-3-methylbenzoate
CID 169490513
2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate
CID 86937874
(4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate
CID 65455835
6-bromo-1-(2,5-dimethylphenyl)hexan-1-one
CID 146006476
decyl 2-amino-5-methylbenzoate
CID 65455832
[2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 17422299
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
[2-(2-bromophenyl)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2345743
[2-(carbamoylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519687
ethyl 5-(2-bromoethyl)-2-methylbenzoate
CID 19688473

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl 2,5-dimethylbenzoate?
The IUPAC name of 3-bromopropyl 2,5-dimethylbenzoate (CID 101290090) is 3-bromopropyl 2,5-dimethylbenzoate.
What is the SMILES notation for 3-bromopropyl 2,5-dimethylbenzoate?
The canonical SMILES for 3-bromopropyl 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCCCBr)c1.
What is the InChIKey of 3-bromopropyl 2,5-dimethylbenzoate?
The InChIKey is XTNVKPBWPRWFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-9-4-5-10(2)11(8-9)12(14)15-7-3-6-13/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 3-bromopropyl 2,5-dimethylbenzoate?
3-bromopropyl 2,5-dimethylbenzoate has a molecular weight of 271.15 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl 2,5-dimethylbenzoate is sourced from PubChem (CID 101290090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).