ethyl 2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxyacetate

C17H14ClN3O5 — CID 2766813

IUPACethyl 2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxyacetate
SMILESCCOC(=O)COn1c(-c2cccc(Cl)c2)nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H14ClN3O5/c1-2-25-16(22)10-26-20-15-9-13(21(23)24)6-7-14(15)19-17(20)11-4-3-5-12(18)8-11/h3-9H,2,10H2,1H3
InChIKeyZOVIEMUEWMIIPN-UHFFFAOYSA-N
MW375.77 g/mol
LogP3.26
Rot. Bonds6

About ethyl 2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxyacetate

ethyl 2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxyacetate (PubChem CID 2766813) has the molecular formula C17H14ClN3O5 and a molecular weight of 375.77 g/mol. Its IUPAC name is ethyl 2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxyacetate
PubChem CID2766813
Molecular FormulaC17H14ClN3O5
Molecular Weight375.77 g/mol
Exact Mass375.06
IUPAC Nameethyl 2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxyacetate
SMILESCCOC(=O)COn1c(-c2cccc(Cl)c2)nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H14ClN3O5/c1-2-25-16(22)10-26-20-15-9-13(21(23)24)6-7-14(15)19-17(20)11-4-3-5-12(18)8-11/h3-9H,2,10H2,1H3
InChIKeyZOVIEMUEWMIIPN-UHFFFAOYSA-N
XLogP3.26
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.77
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxyacetate 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 ethyl 2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxyacetate?
The IUPAC name of ethyl 2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxyacetate (CID 2766813) is ethyl 2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxyacetate?
The canonical SMILES for ethyl 2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxyacetate is CCOC(=O)COn1c(-c2cccc(Cl)c2)nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxyacetate?
The InChIKey is ZOVIEMUEWMIIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O5/c1-2-25-16(22)10-26-20-15-9-13(21(23)24)6-7-14(15)19-17(20)11-4-3-5-12(18)8-11/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxyacetate?
ethyl 2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxyacetate has a molecular weight of 375.77 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxyacetate is sourced from PubChem (CID 2766813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).