2-chloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate

C9H11Cl3N2O3 — CID 54261340

IUPAC2-chloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate
SMILESCCOCn1c(C(=O)OCCCl)nc(Cl)c1Cl
InChIInChI=1S/C9H11Cl3N2O3/c1-2-16-5-14-7(12)6(11)13-8(14)9(15)17-4-3-10/h2-5H2,1H3
InChIKeyRDSLRVRQZCUZSZ-UHFFFAOYSA-N
MW301.56 g/mol
LogP2.58
Rot. Bonds6

About 2-chloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate

2-chloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate (PubChem CID 54261340) has the molecular formula C9H11Cl3N2O3 and a molecular weight of 301.56 g/mol. Its IUPAC name is 2-chloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate.

Molecular Properties

Compound Name2-chloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate
PubChem CID54261340
Molecular FormulaC9H11Cl3N2O3
Molecular Weight301.56 g/mol
Exact Mass299.98
IUPAC Name2-chloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate
SMILESCCOCn1c(C(=O)OCCCl)nc(Cl)c1Cl
InChIInChI=1S/C9H11Cl3N2O3/c1-2-16-5-14-7(12)6(11)13-8(14)9(15)17-4-3-10/h2-5H2,1H3
InChIKeyRDSLRVRQZCUZSZ-UHFFFAOYSA-N
XLogP2.58
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.56
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate 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 2-chloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate?
The IUPAC name of 2-chloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate (CID 54261340) is 2-chloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate.
What is the SMILES notation for 2-chloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate?
The canonical SMILES for 2-chloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate is CCOCn1c(C(=O)OCCCl)nc(Cl)c1Cl.
What is the InChIKey of 2-chloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate?
The InChIKey is RDSLRVRQZCUZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl3N2O3/c1-2-16-5-14-7(12)6(11)13-8(14)9(15)17-4-3-10/h2-5H2,1H3.
What are the key properties of 2-chloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate?
2-chloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate has a molecular weight of 301.56 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate is sourced from PubChem (CID 54261340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).