methyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C12H11ClN2O5 — CID 168695272

IUPACmethyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccc(Cl)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H11ClN2O5/c1-20-12(17)7-5-10(16)14(6-7)9-4-2-3-8(13)11(9)15(18)19/h2-4,7H,5-6H2,1H3
InChIKeyBKSLYKFTNJKSEA-UHFFFAOYSA-N
MW298.68 g/mol
LogP1.77
Rot. Bonds3

About methyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168695272) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is methyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168695272
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Namemethyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccc(Cl)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H11ClN2O5/c1-20-12(17)7-5-10(16)14(6-7)9-4-2-3-8(13)11(9)15(18)19/h2-4,7H,5-6H2,1H3
InChIKeyBKSLYKFTNJKSEA-UHFFFAOYSA-N
XLogP1.77
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694834
methyl 1-(2-chloro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693481
methyl 1-(5-methyl-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693696
methyl 1-(5-chloro-4-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694517
4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one
CID 168506155
1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716069
methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694888
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 50879609
methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride
CID 162016145
methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694884
methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693626

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 168695272) is methyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cccc(Cl)c2[N+](=O)[O-])C1.
What is the InChIKey of methyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BKSLYKFTNJKSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5/c1-20-12(17)7-5-10(16)14(6-7)9-4-2-3-8(13)11(9)15(18)19/h2-4,7H,5-6H2,1H3.
What are the key properties of methyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 298.68 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168695272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).