[4,5-bis(bromomethyl)-2-(formyloxymethyl)phenyl]methyl formate

C12H12Br2O4 — CID 58245698

IUPAC[4,5-bis(bromomethyl)-2-(formyloxymethyl)phenyl]methyl formate
SMILESO=COCc1cc(CBr)c(CBr)cc1COC=O
InChIInChI=1S/C12H12Br2O4/c13-3-9-1-11(5-17-7-15)12(6-18-8-16)2-10(9)4-14/h1-2,7-8H,3-6H2
InChIKeyHKPBXEREFVGWFB-UHFFFAOYSA-N
MW380.03 g/mol
LogP2.82
Rot. Bonds8

About [4,5-bis(bromomethyl)-2-(formyloxymethyl)phenyl]methyl formate

[4,5-bis(bromomethyl)-2-(formyloxymethyl)phenyl]methyl formate (PubChem CID 58245698) has the molecular formula C12H12Br2O4 and a molecular weight of 380.03 g/mol. Its IUPAC name is [4,5-bis(bromomethyl)-2-(formyloxymethyl)phenyl]methyl formate.

Molecular Properties

Compound Name[4,5-bis(bromomethyl)-2-(formyloxymethyl)phenyl]methyl formate
PubChem CID58245698
Molecular FormulaC12H12Br2O4
Molecular Weight380.03 g/mol
Exact Mass377.91
IUPAC Name[4,5-bis(bromomethyl)-2-(formyloxymethyl)phenyl]methyl formate
SMILESO=COCc1cc(CBr)c(CBr)cc1COC=O
InChIInChI=1S/C12H12Br2O4/c13-3-9-1-11(5-17-7-15)12(6-18-8-16)2-10(9)4-14/h1-2,7-8H,3-6H2
InChIKeyHKPBXEREFVGWFB-UHFFFAOYSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.03
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,5-bis(bromomethyl)-2-(formyloxymethyl)phenyl]methyl formate?
The IUPAC name of [4,5-bis(bromomethyl)-2-(formyloxymethyl)phenyl]methyl formate (CID 58245698) is [4,5-bis(bromomethyl)-2-(formyloxymethyl)phenyl]methyl formate.
What is the SMILES notation for [4,5-bis(bromomethyl)-2-(formyloxymethyl)phenyl]methyl formate?
The canonical SMILES for [4,5-bis(bromomethyl)-2-(formyloxymethyl)phenyl]methyl formate is O=COCc1cc(CBr)c(CBr)cc1COC=O.
What is the InChIKey of [4,5-bis(bromomethyl)-2-(formyloxymethyl)phenyl]methyl formate?
The InChIKey is HKPBXEREFVGWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O4/c13-3-9-1-11(5-17-7-15)12(6-18-8-16)2-10(9)4-14/h1-2,7-8H,3-6H2.
What are the key properties of [4,5-bis(bromomethyl)-2-(formyloxymethyl)phenyl]methyl formate?
[4,5-bis(bromomethyl)-2-(formyloxymethyl)phenyl]methyl formate has a molecular weight of 380.03 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(bromomethyl)-2-(formyloxymethyl)phenyl]methyl formate is sourced from PubChem (CID 58245698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).