N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C12H13N3O4 — CID 78981663

IUPACN-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CNC(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-7-2-3-9(5-10(7)15(18)19)14-12(17)8-4-11(16)13-6-8/h2-3,5,8H,4,6H2,1H3,(H,13,16)(H,14,17)
InChIKeyHPXJNKPOIMSOFU-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.98
Rot. Bonds3

About N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 78981663) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID78981663
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC NameN-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CNC(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-7-2-3-9(5-10(7)15(18)19)14-12(17)8-4-11(16)13-6-8/h2-3,5,8H,4,6H2,1H3,(H,13,16)(H,14,17)
InChIKeyHPXJNKPOIMSOFU-UHFFFAOYSA-N
XLogP0.98
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide
CID 74570841
N-(3-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 83191745
N-(4-hydroxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 115338810
N-(4-methyl-3-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78983436
(3R)-N-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39753290
(3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056099
(3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004794
N-(5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 83193218
N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 83193364
N-[4-(cyclopropanecarbonylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78982525
3-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 102777058
2-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-3-carboxamide
CID 79382754

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 78981663) is N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(NC(=O)C2CNC(=O)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HPXJNKPOIMSOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-7-2-3-9(5-10(7)15(18)19)14-12(17)8-4-11(16)13-6-8/h2-3,5,8H,4,6H2,1H3,(H,13,16)(H,14,17).
What are the key properties of N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 263.25 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 78981663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).