[2,5-bis(bromomethyl)phenyl] propanoate

C11H12Br2O2 — CID 134898063

IUPAC[2,5-bis(bromomethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cc(CBr)ccc1CBr
InChIInChI=1S/C11H12Br2O2/c1-2-11(14)15-10-5-8(6-12)3-4-9(10)7-13/h3-5H,2,6-7H2,1H3
InChIKeyPERVHZMRPGGGFT-UHFFFAOYSA-N
MW336.02 g/mol
LogP3.79
Rot. Bonds4

About [2,5-bis(bromomethyl)phenyl] propanoate

[2,5-bis(bromomethyl)phenyl] propanoate (PubChem CID 134898063) has the molecular formula C11H12Br2O2 and a molecular weight of 336.02 g/mol. Its IUPAC name is [2,5-bis(bromomethyl)phenyl] propanoate.

Molecular Properties

Compound Name[2,5-bis(bromomethyl)phenyl] propanoate
PubChem CID134898063
Molecular FormulaC11H12Br2O2
Molecular Weight336.02 g/mol
Exact Mass333.92
IUPAC Name[2,5-bis(bromomethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cc(CBr)ccc1CBr
InChIInChI=1S/C11H12Br2O2/c1-2-11(14)15-10-5-8(6-12)3-4-9(10)7-13/h3-5H,2,6-7H2,1H3
InChIKeyPERVHZMRPGGGFT-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(bromomethyl)-2-propanoyloxyphenyl] propanoate
CID 22615901
(4-ethyl-2-propanoyloxyphenyl) propanoate
CID 90024003
2-[2,5-bis(bromomethyl)phenoxy]acetaldehyde
CID 101408715
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
5-(bromomethyl)-2-ethylphenol
CID 171653921
1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one
CID 131382999
1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one
CID 89196705
1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene
CID 175140617
[4-[(2S)-2,3-diamino-3-oxopropyl]-2-propanoyloxyphenyl] propanoate
CID 24759853
[4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate
CID 76723253
2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one
CID 131414644
1-(bromomethyl)-4-ethyl-2-(2-methoxyethoxy)benzene
CID 18941608

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(bromomethyl)phenyl] propanoate?
The IUPAC name of [2,5-bis(bromomethyl)phenyl] propanoate (CID 134898063) is [2,5-bis(bromomethyl)phenyl] propanoate.
What is the SMILES notation for [2,5-bis(bromomethyl)phenyl] propanoate?
The canonical SMILES for [2,5-bis(bromomethyl)phenyl] propanoate is CCC(=O)Oc1cc(CBr)ccc1CBr.
What is the InChIKey of [2,5-bis(bromomethyl)phenyl] propanoate?
The InChIKey is PERVHZMRPGGGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O2/c1-2-11(14)15-10-5-8(6-12)3-4-9(10)7-13/h3-5H,2,6-7H2,1H3.
What are the key properties of [2,5-bis(bromomethyl)phenyl] propanoate?
[2,5-bis(bromomethyl)phenyl] propanoate has a molecular weight of 336.02 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(bromomethyl)phenyl] propanoate is sourced from PubChem (CID 134898063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).