diethyl 1-nitroindolizine-2,3-dicarboxylate

C14H14N2O6 — CID 139235404

IUPACdiethyl 1-nitroindolizine-2,3-dicarboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])c2ccccn2c1C(=O)OCC
InChIInChI=1S/C14H14N2O6/c1-3-21-13(17)10-11(16(19)20)9-7-5-6-8-15(9)12(10)14(18)22-4-2/h5-8H,3-4H2,1-2H3
InChIKeyIBTBGAIANOOATD-UHFFFAOYSA-N
MW306.27 g/mol
LogP2.20
Rot. Bonds5

About diethyl 1-nitroindolizine-2,3-dicarboxylate

diethyl 1-nitroindolizine-2,3-dicarboxylate (PubChem CID 139235404) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is diethyl 1-nitroindolizine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-nitroindolizine-2,3-dicarboxylate
PubChem CID139235404
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Namediethyl 1-nitroindolizine-2,3-dicarboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])c2ccccn2c1C(=O)OCC
InChIInChI=1S/C14H14N2O6/c1-3-21-13(17)10-11(16(19)20)9-7-5-6-8-15(9)12(10)14(18)22-4-2/h5-8H,3-4H2,1-2H3
InChIKeyIBTBGAIANOOATD-UHFFFAOYSA-N
XLogP2.20
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.20
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'}

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Related Compounds

ethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate
CID 50901568
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate
CID 14708951
ethyl 2-(furan-2-yl)-1-(5-nitrofuran-2-yl)indolizine-3-carboxylate
CID 12569353
ethyl 7,12-dioxonaphtho[2,3-a]indolizine-6-carboxylate
CID 12067041
dimethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate
CID 139235406
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 10-methyl-6-oxobenzo[a]quinolizine-7-carboxylate
CID 142738035
ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate
CID 512936
ethyl 1-methoxy-2-(2-nitrophenyl)thieno[2,3-b]indolizine-4-carboxylate
CID 14709023
ethyl 2-amino-3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1-carboxylate
CID 20994529
diethyl pyrazolo[1,5-a]pyridine-2,3-dicarboxylate
CID 53487001

Frequently Asked Questions

What is the IUPAC name of diethyl 1-nitroindolizine-2,3-dicarboxylate?
The IUPAC name of diethyl 1-nitroindolizine-2,3-dicarboxylate (CID 139235404) is diethyl 1-nitroindolizine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 1-nitroindolizine-2,3-dicarboxylate?
The canonical SMILES for diethyl 1-nitroindolizine-2,3-dicarboxylate is CCOC(=O)c1c([N+](=O)[O-])c2ccccn2c1C(=O)OCC.
What is the InChIKey of diethyl 1-nitroindolizine-2,3-dicarboxylate?
The InChIKey is IBTBGAIANOOATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6/c1-3-21-13(17)10-11(16(19)20)9-7-5-6-8-15(9)12(10)14(18)22-4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of diethyl 1-nitroindolizine-2,3-dicarboxylate?
diethyl 1-nitroindolizine-2,3-dicarboxylate has a molecular weight of 306.27 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-nitroindolizine-2,3-dicarboxylate is sourced from PubChem (CID 139235404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).