bis(2-bromopropyl) carbonate

C7H12Br2O3 — CID 87564450

IUPACbis(2-bromopropyl) carbonate
SMILESCC(Br)COC(=O)OCC(C)Br
InChIInChI=1S/C7H12Br2O3/c1-5(8)3-11-7(10)12-4-6(2)9/h5-6H,3-4H2,1-2H3
InChIKeyNXWWKEOQSRHAIT-UHFFFAOYSA-N
MW303.98 g/mol
LogP2.71
Rot. Bonds4

About bis(2-bromopropyl) carbonate

bis(2-bromopropyl) carbonate (PubChem CID 87564450) has the molecular formula C7H12Br2O3 and a molecular weight of 303.98 g/mol. Its IUPAC name is bis(2-bromopropyl) carbonate.

Molecular Properties

Compound Namebis(2-bromopropyl) carbonate
PubChem CID87564450
Molecular FormulaC7H12Br2O3
Molecular Weight303.98 g/mol
Exact Mass301.92
IUPAC Namebis(2-bromopropyl) carbonate
SMILESCC(Br)COC(=O)OCC(C)Br
InChIInChI=1S/C7H12Br2O3/c1-5(8)3-11-7(10)12-4-6(2)9/h5-6H,3-4H2,1-2H3
InChIKeyNXWWKEOQSRHAIT-UHFFFAOYSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.98
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-bromopropoxy)prop-2-enoate
CID 57254439
2-hydroxypropyl 2-methylpropyl carbonate
CID 118462000
bis(2-chloro-3-methylbutyl) carbonate
CID 162517104
hydroxy 2-methylpropyl carbonate
CID 140981524
bis[2-(2-methoxypropoxy)propyl] carbonate
CID 139751195
2-methylpropyl prop-2-enyl carbonate
CID 6420250
1-(fluoromethoxycarbonyloxy)propan-2-yl fluoromethyl carbonate
CID 130266239
2-bromopropanoyloxymethyl 2-bromopropanoate
CID 146451354
[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
cyanomethyl 2-methylpropyl carbonate
CID 155712779
2-methylpropyl 2-propylpentyl carbonate
CID 138486320
2-methylpropyl 2-bromo-3-methylbutanoate
CID 139689858

Frequently Asked Questions

What is the IUPAC name of bis(2-bromopropyl) carbonate?
The IUPAC name of bis(2-bromopropyl) carbonate (CID 87564450) is bis(2-bromopropyl) carbonate.
What is the SMILES notation for bis(2-bromopropyl) carbonate?
The canonical SMILES for bis(2-bromopropyl) carbonate is CC(Br)COC(=O)OCC(C)Br.
What is the InChIKey of bis(2-bromopropyl) carbonate?
The InChIKey is NXWWKEOQSRHAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Br2O3/c1-5(8)3-11-7(10)12-4-6(2)9/h5-6H,3-4H2,1-2H3.
What are the key properties of bis(2-bromopropyl) carbonate?
bis(2-bromopropyl) carbonate has a molecular weight of 303.98 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromopropyl) carbonate is sourced from PubChem (CID 87564450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).