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

C12H14N2O3 — CID 164903667

IUPAC1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc(C)c([N+](=O)[O-])cc1N1CCCC1=O
InChIInChI=1S/C12H14N2O3/c1-8-6-9(2)11(14(16)17)7-10(8)13-5-3-4-12(13)15/h6-7H,3-5H2,1-2H3
InChIKeyBEJQOLNSFDZBJV-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.34
Rot. Bonds2

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

1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one (PubChem CID 164903667) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one
PubChem CID164903667
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc(C)c([N+](=O)[O-])cc1N1CCCC1=O
InChIInChI=1S/C12H14N2O3/c1-8-6-9(2)11(14(16)17)7-10(8)13-5-3-4-12(13)15/h6-7H,3-5H2,1-2H3
InChIKeyBEJQOLNSFDZBJV-UHFFFAOYSA-N
XLogP2.34
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one
CID 164903672
4-methyl-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 25358999
1-(4-amino-2,5-dimethylphenyl)piperidin-2-one;1-bromo-2,5-dimethyl-4-nitrobenzene;1-(2,5-dimethyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;piperidin-2-one
CID 158838925
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-nitrobenzamide
CID 7686563
1-(4-iodo-2-methylphenyl)pyrrolidin-2-one
CID 146014874
N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7687075
N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-4-nitrobenzamide
CID 7686984
1-(3-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 166609008
4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one
CID 168656611
N-(4-methyl-3-nitrophenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 36662997
1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 103144824
1-(5-amino-2,3-dimethylphenyl)pyrrolidin-2-one
CID 13062320

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one (CID 164903667) is 1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one is Cc1cc(C)c([N+](=O)[O-])cc1N1CCCC1=O.
What is the InChIKey of 1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one?
The InChIKey is BEJQOLNSFDZBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-6-9(2)11(14(16)17)7-10(8)13-5-3-4-12(13)15/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one?
1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one has a molecular weight of 234.25 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 164903667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).