methyl 6-methyl-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate

C11H12N2O5 — CID 59975146

IUPACmethyl 6-methyl-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)C1CCc2c([N+](=O)[O-])cc(C)c(=O)n21
InChIInChI=1S/C11H12N2O5/c1-6-5-9(13(16)17)7-3-4-8(11(15)18-2)12(7)10(6)14/h5,8H,3-4H2,1-2H3
InChIKeyDCHYOPBDZSTQFO-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.73
Rot. Bonds2

About methyl 6-methyl-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate

methyl 6-methyl-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate (PubChem CID 59975146) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is methyl 6-methyl-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
PubChem CID59975146
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Namemethyl 6-methyl-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)C1CCc2c([N+](=O)[O-])cc(C)c(=O)n21
InChIInChI=1S/C11H12N2O5/c1-6-5-9(13(16)17)7-3-4-8(11(15)18-2)12(7)10(6)14/h5,8H,3-4H2,1-2H3
InChIKeyDCHYOPBDZSTQFO-UHFFFAOYSA-N
XLogP0.73
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
The IUPAC name of methyl 6-methyl-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate (CID 59975146) is methyl 6-methyl-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
The canonical SMILES for methyl 6-methyl-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate is COC(=O)C1CCc2c([N+](=O)[O-])cc(C)c(=O)n21.
What is the InChIKey of methyl 6-methyl-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
The InChIKey is DCHYOPBDZSTQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-6-5-9(13(16)17)7-3-4-8(11(15)18-2)12(7)10(6)14/h5,8H,3-4H2,1-2H3.
What are the key properties of methyl 6-methyl-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
methyl 6-methyl-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate has a molecular weight of 252.23 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 59975146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).