1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid

C12H12N2O6 — CID 82367417

IUPAC1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2CCC(C(=O)O)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O6/c1-20-10-3-2-7(6-9(10)14(18)19)13-5-4-8(11(13)15)12(16)17/h2-3,6,8H,4-5H2,1H3,(H,16,17)
InChIKeyPBVISWNAKLKSIJ-UHFFFAOYSA-N
MW280.24 g/mol
LogP1.04
Rot. Bonds4

About 1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid

1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 82367417) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID82367417
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2CCC(C(=O)O)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O6/c1-20-10-3-2-7(6-9(10)14(18)19)13-5-4-8(11(13)15)12(16)17/h2-3,6,8H,4-5H2,1H3,(H,16,17)
InChIKeyPBVISWNAKLKSIJ-UHFFFAOYSA-N
XLogP1.04
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 54964622
4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one
CID 168687844
ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075954
1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile
CID 82042476
1-(3-chloro-4-methoxyphenyl)-2-oxoazetidine-3-carboxylic acid
CID 82482397
1-(4-methoxy-3-nitrophenyl)pyrrole-2,5-dione
CID 3299565
2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 2976646
(2Z,3R)-2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 7374948
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-nitrophenyl] acetate
CID 6593583
[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-nitrophenyl] acetate
CID 2929920
1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid
CID 82361102

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 82367417) is 1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid is COc1ccc(N2CCC(C(=O)O)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is PBVISWNAKLKSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-20-10-3-2-7(6-9(10)14(18)19)13-5-4-8(11(13)15)12(16)17/h2-3,6,8H,4-5H2,1H3,(H,16,17).
What are the key properties of 1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid?
1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 280.24 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82367417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).