methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate

C18H14N2O5 — CID 5048123

IUPACmethyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccc(C)cc12
InChIInChI=1S/C18H14N2O5/c1-11-6-7-19-15(8-11)14(18(22)25-2)10-16(19)17(21)12-4-3-5-13(9-12)20(23)24/h3-10H,1-2H3
InChIKeyZOSLOPYVGVGTEJ-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.17
Rot. Bonds4

About methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate

methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate (PubChem CID 5048123) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate
PubChem CID5048123
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Namemethyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccc(C)cc12
InChIInChI=1S/C18H14N2O5/c1-11-6-7-19-15(8-11)14(18(22)25-2)10-16(19)17(21)12-4-3-5-13(9-12)20(23)24/h3-10H,1-2H3
InChIKeyZOSLOPYVGVGTEJ-UHFFFAOYSA-N
XLogP3.17
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.17
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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Related Compounds

methyl 3-(3-methylbenzoyl)indolizine-1-carboxylate
CID 54764304
ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4109223
ethane;methyl 3-nitrobenzoate
CID 166455377
1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone
CID 102218319
ethyl 3-(4-fluorophenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 51056800
methyl 3-(2,4-dimethoxybenzoyl)-7-methylindolizine-1-carboxylate
CID 3309986
methyl 3-(4-methylbenzoyl)indolizine-1-carboxylate
CID 51056212
1,3-dinitrobenzene;methyl benzoate
CID 174443884
ethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 4072689
dimethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate
CID 139235406
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
dimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 4532121

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate?
The IUPAC name of methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate (CID 5048123) is methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate.
What is the SMILES notation for methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate?
The canonical SMILES for methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate is COC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccc(C)cc12.
What is the InChIKey of methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate?
The InChIKey is ZOSLOPYVGVGTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-11-6-7-19-15(8-11)14(18(22)25-2)10-16(19)17(21)12-4-3-5-13(9-12)20(23)24/h3-10H,1-2H3.
What are the key properties of methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate?
methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate is sourced from PubChem (CID 5048123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).