1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile

C12H11N3O4 — CID 82042476

IUPAC1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile
SMILESCOc1ccc(N2CC(C#N)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4/c1-19-11-3-2-9(5-10(11)15(17)18)14-7-8(6-13)4-12(14)16/h2-3,5,8H,4,7H2,1H3
InChIKeyTXOIMYZXBQZSNJ-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.48
Rot. Bonds3

About 1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile

1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile (PubChem CID 82042476) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile
PubChem CID82042476
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile
SMILESCOc1ccc(N2CC(C#N)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4/c1-19-11-3-2-9(5-10(11)15(17)18)14-7-8(6-13)4-12(14)16/h2-3,5,8H,4,7H2,1H3
InChIKeyTXOIMYZXBQZSNJ-UHFFFAOYSA-N
XLogP1.48
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.48
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

(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile
CID 42260431
4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one
CID 168687844
[1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675707
ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075954
4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 107794229
1-(4-methoxy-3-nitrophenyl)pyrrole-2,5-dione
CID 3299565
methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 139643143
1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82367417
methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate
CID 82041731
1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile
CID 114250549
4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 168500823
1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile
CID 115379167

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile (CID 82042476) is 1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile is COc1ccc(N2CC(C#N)CC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile?
The InChIKey is TXOIMYZXBQZSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-19-11-3-2-9(5-10(11)15(17)18)14-7-8(6-13)4-12(14)16/h2-3,5,8H,4,7H2,1H3.
What are the key properties of 1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile?
1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile has a molecular weight of 261.24 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 82042476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).