1-chloroethyl 2-chloroethyl carbonate

C5H8Cl2O3 — CID 87128668

IUPAC1-chloroethyl 2-chloroethyl carbonate
SMILESCC(Cl)OC(=O)OCCCl
InChIInChI=1S/C5H8Cl2O3/c1-4(7)10-5(8)9-3-2-6/h4H,2-3H2,1H3
InChIKeyDVOMOFUNBIFNFZ-UHFFFAOYSA-N
MW187.02 g/mol
LogP1.96
Rot. Bonds3

About 1-chloroethyl 2-chloroethyl carbonate

1-chloroethyl 2-chloroethyl carbonate (PubChem CID 87128668) has the molecular formula C5H8Cl2O3 and a molecular weight of 187.02 g/mol. Its IUPAC name is 1-chloroethyl 2-chloroethyl carbonate.

Molecular Properties

Compound Name1-chloroethyl 2-chloroethyl carbonate
PubChem CID87128668
Molecular FormulaC5H8Cl2O3
Molecular Weight187.02 g/mol
Exact Mass185.99
IUPAC Name1-chloroethyl 2-chloroethyl carbonate
SMILESCC(Cl)OC(=O)OCCCl
InChIInChI=1S/C5H8Cl2O3/c1-4(7)10-5(8)9-3-2-6/h4H,2-3H2,1H3
InChIKeyDVOMOFUNBIFNFZ-UHFFFAOYSA-N
XLogP1.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.02
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloroethyl 2-chloroethyl carbonate with MolForge

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

Launch Full Analysis

Related Compounds

[(1R)-1-chloroethyl] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate
CID 129387102
2-acetamidoethyl 1-chloroethyl carbonate
CID 23019510
[(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate
CID 124561868
1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate
CID 59614875
2-chloroethyl 2,2-dimethylpropyl carbonate
CID 91693115
2-chloroethoxycarbonyl 2-chloroethyl carbonate;hex-3-yne-2,5-diol
CID 160916434
6-chlorohexyl propan-2-yl carbonate
CID 107708041
2-chloroethoxycarbonyloxyperoxy 2-chloroethyl carbonate
CID 142696815
1-chloroethyl [(E)-4-hydroxybut-2-enyl] carbonate
CID 87403622
2-(2-chloroethoxy)ethyl methyl carbonate
CID 103970602
1-chloroethyl 2-hydroxypropanoate
CID 151805922
2-bromoethyl propan-2-yl carbonate
CID 103970527

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl 2-chloroethyl carbonate?
The IUPAC name of 1-chloroethyl 2-chloroethyl carbonate (CID 87128668) is 1-chloroethyl 2-chloroethyl carbonate.
What is the SMILES notation for 1-chloroethyl 2-chloroethyl carbonate?
The canonical SMILES for 1-chloroethyl 2-chloroethyl carbonate is CC(Cl)OC(=O)OCCCl.
What is the InChIKey of 1-chloroethyl 2-chloroethyl carbonate?
The InChIKey is DVOMOFUNBIFNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2O3/c1-4(7)10-5(8)9-3-2-6/h4H,2-3H2,1H3.
What are the key properties of 1-chloroethyl 2-chloroethyl carbonate?
1-chloroethyl 2-chloroethyl carbonate has a molecular weight of 187.02 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl 2-chloroethyl carbonate is sourced from PubChem (CID 87128668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).