chloromethyl bromate

CH2BrClO3 — CID 151113345

IUPACchloromethyl bromate
SMILES[O-][Br+2]([O-])OCCl
InChIInChI=1S/CH2BrClO3/c3-1-6-2(4)5/h1H2
InChIKeyMQPWQNUEJXMYRZ-UHFFFAOYSA-N
MW177.38 g/mol
LogP-1.71
Rot. Bonds2

About chloromethyl bromate

chloromethyl bromate (PubChem CID 151113345) has the molecular formula CH2BrClO3 and a molecular weight of 177.38 g/mol. Its IUPAC name is chloromethyl bromate.

Molecular Properties

Compound Namechloromethyl bromate
PubChem CID151113345
Molecular FormulaCH2BrClO3
Molecular Weight177.38 g/mol
Exact Mass175.89
IUPAC Namechloromethyl bromate
SMILES[O-][Br+2]([O-])OCCl
InChIInChI=1S/CH2BrClO3/c3-1-6-2(4)5/h1H2
InChIKeyMQPWQNUEJXMYRZ-UHFFFAOYSA-N
XLogP-1.71
TPSA55.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.38
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze chloromethyl bromate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of chloromethyl bromate?
The IUPAC name of chloromethyl bromate (CID 151113345) is chloromethyl bromate.
What is the SMILES notation for chloromethyl bromate?
The canonical SMILES for chloromethyl bromate is [O-][Br+2]([O-])OCCl.
What is the InChIKey of chloromethyl bromate?
The InChIKey is MQPWQNUEJXMYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/CH2BrClO3/c3-1-6-2(4)5/h1H2.
What are the key properties of chloromethyl bromate?
chloromethyl bromate has a molecular weight of 177.38 g/mol, XLogP of -1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl bromate is sourced from PubChem (CID 151113345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).