4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one

C13H17N3O3 — CID 168659978

IUPAC4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc([N+](=O)[O-])c(C)cc1N1CC(CN)CC1=O
InChIInChI=1S/C13H17N3O3/c1-8-4-12(16(18)19)9(2)3-11(8)15-7-10(6-14)5-13(15)17/h3-4,10H,5-7,14H2,1-2H3
InChIKeyJGRZSNVNQADHDW-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.52
Rot. Bonds3

About 4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one

4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one (PubChem CID 168659978) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
PubChem CID168659978
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc([N+](=O)[O-])c(C)cc1N1CC(CN)CC1=O
InChIInChI=1S/C13H17N3O3/c1-8-4-12(16(18)19)9(2)3-11(8)15-7-10(6-14)5-13(15)17/h3-4,10H,5-7,14H2,1-2H3
InChIKeyJGRZSNVNQADHDW-UHFFFAOYSA-N
XLogP1.52
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
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

4-(azidomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168656910
4-(aminomethyl)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-one
CID 168659758
1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 103144824
4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one
CID 168656611
S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705727
4-(aminomethyl)-1-(5-amino-2-methylphenyl)pyrrolidin-2-one
CID 168659847
4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168659834
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile
CID 168660799
methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate
CID 168659478
4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168659855
4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168660857
4-(aminomethyl)-1-(4-bromo-2-fluoro-5-methylphenyl)pyrrolidin-2-one
CID 168659759

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one (CID 168659978) is 4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one is Cc1cc([N+](=O)[O-])c(C)cc1N1CC(CN)CC1=O.
What is the InChIKey of 4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one?
The InChIKey is JGRZSNVNQADHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8-4-12(16(18)19)9(2)3-11(8)15-7-10(6-14)5-13(15)17/h3-4,10H,5-7,14H2,1-2H3.
What are the key properties of 4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one?
4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one has a molecular weight of 263.30 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168659978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).