ethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate

C17H12Cl2N2O4 — CID 50901568

IUPACethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c2ccccn12
InChIInChI=1S/C17H12Cl2N2O4/c1-2-25-17(22)16-14(11-7-6-10(18)9-12(11)19)15(21(23)24)13-5-3-4-8-20(13)16/h3-9H,2H2,1H3
InChIKeyOPVPXUDBQJQENZ-UHFFFAOYSA-N
MW379.20 g/mol
LogP5.00
Rot. Bonds4

About ethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate

ethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate (PubChem CID 50901568) has the molecular formula C17H12Cl2N2O4 and a molecular weight of 379.20 g/mol. Its IUPAC name is ethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate
PubChem CID50901568
Molecular FormulaC17H12Cl2N2O4
Molecular Weight379.20 g/mol
Exact Mass378.02
IUPAC Nameethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c2ccccn12
InChIInChI=1S/C17H12Cl2N2O4/c1-2-25-17(22)16-14(11-7-6-10(18)9-12(11)19)15(21(23)24)13-5-3-4-8-20(13)16/h3-9H,2H2,1H3
InChIKeyOPVPXUDBQJQENZ-UHFFFAOYSA-N
XLogP5.00
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 1-nitroindolizine-2,3-dicarboxylate
CID 139235404
ethyl 2-(2,4-dichlorophenyl)-3-formylindolizine-1-carboxylate
CID 3816336
ethyl 7,12-dioxonaphtho[2,3-a]indolizine-6-carboxylate
CID 12067041
ethyl 2-(furan-2-yl)-1-(5-nitrofuran-2-yl)indolizine-3-carboxylate
CID 12569353
ethyl 10-methoxy-7,12-dioxonaphtho[2,3-a]indolizine-6-carboxylate
CID 101076102
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate
CID 69142291
ethyl 6-(2,4-dichlorophenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 58170089
ethyl 2-(2-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3700050
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate
CID 171013075
ethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate
CID 3839129

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate?
The IUPAC name of ethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate (CID 50901568) is ethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate?
The canonical SMILES for ethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c2ccccn12.
What is the InChIKey of ethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate?
The InChIKey is OPVPXUDBQJQENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O4/c1-2-25-17(22)16-14(11-7-6-10(18)9-12(11)19)15(21(23)24)13-5-3-4-8-20(13)16/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate?
ethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate has a molecular weight of 379.20 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate is sourced from PubChem (CID 50901568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).