diethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate

C15H16N2O6 — CID 139235407

IUPACdiethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])c2cc(C)ccn2c1C(=O)OCC
InChIInChI=1S/C15H16N2O6/c1-4-22-14(18)11-12(17(20)21)10-8-9(3)6-7-16(10)13(11)15(19)23-5-2/h6-8H,4-5H2,1-3H3
InChIKeyWZQVGXCNXKIHKB-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.51
Rot. Bonds5

About diethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate

diethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate (PubChem CID 139235407) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is diethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate
PubChem CID139235407
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Namediethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])c2cc(C)ccn2c1C(=O)OCC
InChIInChI=1S/C15H16N2O6/c1-4-22-14(18)11-12(17(20)21)10-8-9(3)6-7-16(10)13(11)15(19)23-5-2/h6-8H,4-5H2,1-3H3
InChIKeyWZQVGXCNXKIHKB-UHFFFAOYSA-N
XLogP2.51
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.51
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 3-amino-1-methyl-5-nitro-1H-indole-2-carboxylate
CID 2811093
7-Ethyl 1,2-dimethyl 3-[(4-nitrophenyl)carbonyl]indolizine-1,2,7-tricarboxylate
CID 3737511
3-Ethyl 1-methyl indolizine-1,3-dicarboxylate
CID 14688916
Diethyl 2-phenylindolizine-1,3-dicarboxylate
CID 44531961
Ethyl 2-aminoindolizine-1-carboxylate
CID 129707661
3-Amino-1-methyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid ethyl ester
CID 59596525
ethyl 3-amino-1-methyl-6-(trifluoromethyl)-1H-pyrrolo(3,2-b)pyridine-2-carboxylate
CID 66545094
Ethyl 2-methylindolizine-3-carboxylate
CID 342902
Ethyl 2-amino-1-cyanoindolizine-3-carboxylate
CID 556109
Trimethyl indolizine-1,2,3-tricarboxylate
CID 12216705
Dimethyl 1-nitroindolizine-2,3-dicarboxylate
CID 139235403
Diethyl 1-nitroindolizine-2,3-dicarboxylate
CID 139235404

Frequently Asked Questions

What is the IUPAC name of diethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate?
The IUPAC name of diethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate (CID 139235407) is diethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate?
The canonical SMILES for diethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate is CCOC(=O)c1c([N+](=O)[O-])c2cc(C)ccn2c1C(=O)OCC.
What is the InChIKey of diethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate?
The InChIKey is WZQVGXCNXKIHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-4-22-14(18)11-12(17(20)21)10-8-9(3)6-7-16(10)13(11)15(19)23-5-2/h6-8H,4-5H2,1-3H3.
What are the key properties of diethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate?
diethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate has a molecular weight of 320.30 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate is sourced from PubChem (CID 139235407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).