methyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C12H11ClN2O5 — CID 168694834

IUPACmethyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H11ClN2O5/c1-20-12(17)7-4-11(16)14(6-7)9-3-2-8(13)5-10(9)15(18)19/h2-3,5,7H,4,6H2,1H3
InChIKeyRSOHJFBYWCSBGR-UHFFFAOYSA-N
MW298.68 g/mol
LogP1.77
Rot. Bonds3

About methyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694834) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is methyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168694834
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Namemethyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H11ClN2O5/c1-20-12(17)7-4-11(16)14(6-7)9-3-2-8(13)5-10(9)15(18)19/h2-3,5,7H,4,6H2,1H3
InChIKeyRSOHJFBYWCSBGR-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

1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697954
methyl 1-(5-chloro-4-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694517
methyl 1-(4-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693419
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694519
methyl 1-(5-methyl-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693696
methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694528
methyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168695272
methyl 1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693607
methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694693
(5-fluoro-2-nitrophenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55333729
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl 1-(2-chloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694855

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 168694834) is methyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of methyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is RSOHJFBYWCSBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5/c1-20-12(17)7-4-11(16)14(6-7)9-3-2-8(13)5-10(9)15(18)19/h2-3,5,7H,4,6H2,1H3.
What are the key properties of methyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(4-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-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).