methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate

C12H11ClN2O5 — CID 168687726

IUPACmethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1N1CC(Cl)CC1=O
InChIInChI=1S/C12H11ClN2O5/c1-20-12(17)8-3-2-4-9(15(18)19)11(8)14-6-7(13)5-10(14)16/h2-4,7H,5-6H2,1H3
InChIKeyWCZKYXGPBUSMJP-UHFFFAOYSA-N
MW298.68 g/mol
LogP1.73
Rot. Bonds3

About methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate

methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate (PubChem CID 168687726) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
PubChem CID168687726
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Namemethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1N1CC(Cl)CC1=O
InChIInChI=1S/C12H11ClN2O5/c1-20-12(17)8-3-2-4-9(15(18)19)11(8)14-6-7(13)5-10(14)16/h2-4,7H,5-6H2,1H3
InChIKeyWCZKYXGPBUSMJP-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709654
methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693366
methyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684395
4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one
CID 168687844
4-chloro-1-(5-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168687807
4-(hydroxymethyl)-1-(2-methoxy-6-nitrophenyl)pyrrolidin-2-one
CID 168662496
methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670076
3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682248
3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid
CID 168688895
4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one
CID 168689019
1-(2-methyl-6-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709105
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate
CID 168659522

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate?
The IUPAC name of methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate (CID 168687726) is methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1N1CC(Cl)CC1=O.
What is the InChIKey of methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate?
The InChIKey is WCZKYXGPBUSMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5/c1-20-12(17)8-3-2-4-9(15(18)19)11(8)14-6-7(13)5-10(14)16/h2-4,7H,5-6H2,1H3.
What are the key properties of methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate?
methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate has a molecular weight of 298.68 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 168687726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).