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

C13H12N2O6 — CID 139235406

IUPACdimethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])c2cc(C)ccn2c1C(=O)OC
InChIInChI=1S/C13H12N2O6/c1-7-4-5-14-8(6-7)10(15(18)19)9(12(16)20-2)11(14)13(17)21-3/h4-6H,1-3H3
InChIKeyYKMFMONOMRJFDH-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.73
Rot. Bonds3

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

dimethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate (PubChem CID 139235406) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is dimethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate
PubChem CID139235406
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Namedimethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])c2cc(C)ccn2c1C(=O)OC
InChIInChI=1S/C13H12N2O6/c1-7-4-5-14-8(6-7)10(15(18)19)9(12(16)20-2)11(14)13(17)21-3/h4-6H,1-3H3
InChIKeyYKMFMONOMRJFDH-UHFFFAOYSA-N
XLogP1.73
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.73
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

diethyl 1-nitroindolizine-2,3-dicarboxylate
CID 139235404
methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate
CID 5048123
methyl 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376
trimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate
CID 71421645
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
methyl 1-methyl-3-nitropyrrole-2-carboxylate
CID 133061366
methyl 1,3,5-trimethyl-4-nitropyrrole-2-carboxylate
CID 56984601
methyl 3-amino-1,6-dimethylindole-2-carboxylate
CID 4777734
3-(1-methoxycarbonyl-7-methylimidazo[1,5-a]pyridin-3-yl)propanoic acid
CID 117254518
methyl 3-chloro-5-methyl-2-nitrobenzoate
CID 134646508
methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate
CID 86648221
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate?
The IUPAC name of dimethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate (CID 139235406) is dimethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate is COC(=O)c1c([N+](=O)[O-])c2cc(C)ccn2c1C(=O)OC.
What is the InChIKey of dimethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate?
The InChIKey is YKMFMONOMRJFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-7-4-5-14-8(6-7)10(15(18)19)9(12(16)20-2)11(14)13(17)21-3/h4-6H,1-3H3.
What are the key properties of dimethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate?
dimethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate has a molecular weight of 292.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate is sourced from PubChem (CID 139235406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).