methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride

C12H12Cl2N2O6S — CID 162016145

IUPACmethyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride
SMILESCOC(=O)C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1.O=S(Cl)Cl
InChIInChI=1S/C12H12N2O5.Cl2OS/c1-19-12(16)8-5-11(15)13(7-8)9-3-2-4-10(6-9)14(17)18;1-4(2)3/h2-4,6,8H,5,7H2,1H3;
InChIKeyYUDANSWCWALHCK-UHFFFAOYSA-N
MW383.21 g/mol
LogP2.16
Rot. Bonds3

About methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride

methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride (PubChem CID 162016145) has the molecular formula C12H12Cl2N2O6S and a molecular weight of 383.21 g/mol. Its IUPAC name is methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride.

Molecular Properties

Compound Namemethyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride
PubChem CID162016145
Molecular FormulaC12H12Cl2N2O6S
Molecular Weight383.21 g/mol
Exact Mass381.98
IUPAC Namemethyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride
SMILESCOC(=O)C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1.O=S(Cl)Cl
InChIInChI=1S/C12H12N2O5.Cl2OS/c1-19-12(16)8-5-11(15)13(7-8)9-3-2-4-10(6-9)14(17)18;1-4(2)3/h2-4,6,8H,5,7H2,1H3;
InChIKeyYUDANSWCWALHCK-UHFFFAOYSA-N
XLogP2.16
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 52.16
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

(3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 6926305
[2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110942
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110967
N,1-bis(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 3118870
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171775
[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171760
[2-(4-chlorophenyl)-2-oxoethyl] (3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004262
[2-(2,5-dichloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579615
(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004273
methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694693
(3S)-N-(3,4-dichlorophenyl)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1106036
[(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004270

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride?
The IUPAC name of methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride (CID 162016145) is methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride.
What is the SMILES notation for methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride?
The canonical SMILES for methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride is COC(=O)C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1.O=S(Cl)Cl.
What is the InChIKey of methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride?
The InChIKey is YUDANSWCWALHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5.Cl2OS/c1-19-12(16)8-5-11(15)13(7-8)9-3-2-4-10(6-9)14(17)18;1-4(2)3/h2-4,6,8H,5,7H2,1H3;.
What are the key properties of methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride?
methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride has a molecular weight of 383.21 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride is sourced from PubChem (CID 162016145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).