dimethyl 1-nitroindolizine-2,3-dicarboxylate

C12H10N2O6 — CID 139235403

IUPACdimethyl 1-nitroindolizine-2,3-dicarboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])c2ccccn2c1C(=O)OC
InChIInChI=1S/C12H10N2O6/c1-19-11(15)8-9(14(17)18)7-5-3-4-6-13(7)10(8)12(16)20-2/h3-6H,1-2H3
InChIKeyYPODQOLCITYBFD-UHFFFAOYSA-N
MW278.22 g/mol
LogP1.42
Rot. Bonds3

About dimethyl 1-nitroindolizine-2,3-dicarboxylate

dimethyl 1-nitroindolizine-2,3-dicarboxylate (PubChem CID 139235403) has the molecular formula C12H10N2O6 and a molecular weight of 278.22 g/mol. Its IUPAC name is dimethyl 1-nitroindolizine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-nitroindolizine-2,3-dicarboxylate
PubChem CID139235403
Molecular FormulaC12H10N2O6
Molecular Weight278.22 g/mol
Exact Mass278.05
IUPAC Namedimethyl 1-nitroindolizine-2,3-dicarboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])c2ccccn2c1C(=O)OC
InChIInChI=1S/C12H10N2O6/c1-19-11(15)8-9(14(17)18)7-5-3-4-6-13(7)10(8)12(16)20-2/h3-6H,1-2H3
InChIKeyYPODQOLCITYBFD-UHFFFAOYSA-N
XLogP1.42
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 51.42
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
3-Ethyl 1-methyl indolizine-1,3-dicarboxylate
CID 14688916
Dimethyl 3-acetyl-1,2-indolizinedicarboxylate
CID 3686610
Dimethyl 3-(4-nitrobenzoyl)indolizine-1,2-dicarboxylate
CID 1068744
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
Methyl 1-formylindolizine-3-carboxylate
CID 177798441
Ethyl 2-methylindolizine-3-carboxylate
CID 342902
Ethyl 2-amino-1-cyanoindolizine-3-carboxylate
CID 556109
Methyl 6-(5-nitro-2-pyridinyl)pyridine-3-carboxylate
CID 10706397
Trimethyl indolizine-1,2,3-tricarboxylate
CID 12216705

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-nitroindolizine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-nitroindolizine-2,3-dicarboxylate (CID 139235403) is dimethyl 1-nitroindolizine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-nitroindolizine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-nitroindolizine-2,3-dicarboxylate is COC(=O)c1c([N+](=O)[O-])c2ccccn2c1C(=O)OC.
What is the InChIKey of dimethyl 1-nitroindolizine-2,3-dicarboxylate?
The InChIKey is YPODQOLCITYBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6/c1-19-11(15)8-9(14(17)18)7-5-3-4-6-13(7)10(8)12(16)20-2/h3-6H,1-2H3.
What are the key properties of dimethyl 1-nitroindolizine-2,3-dicarboxylate?
dimethyl 1-nitroindolizine-2,3-dicarboxylate has a molecular weight of 278.22 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-nitroindolizine-2,3-dicarboxylate is sourced from PubChem (CID 139235403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).