4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one

C13H15BrN2O3 — CID 168504471

IUPAC4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc(C)c(N2CC(CBr)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15BrN2O3/c1-8-3-9(2)13(11(4-8)16(18)19)15-7-10(6-14)5-12(15)17/h3-4,10H,5-7H2,1-2H3
InChIKeyHKQANNIPGSEXQU-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.96
Rot. Bonds3

About 4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one

4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one (PubChem CID 168504471) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one
PubChem CID168504471
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc(C)c(N2CC(CBr)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15BrN2O3/c1-8-3-9(2)13(11(4-8)16(18)19)15-7-10(6-14)5-12(15)17/h3-4,10H,5-7H2,1-2H3
InChIKeyHKQANNIPGSEXQU-UHFFFAOYSA-N
XLogP2.96
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(2,4-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670469
4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one
CID 168504409
4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168659834
4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168699881
4-(bromomethyl)-1-(4-bromo-3-nitrophenyl)pyrrolidin-2-one
CID 168505528
4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one
CID 168505534
4-(bromomethyl)-1-(3,5-dimethyl-2-pyridinyl)pyrrolidin-2-one
CID 168504473
4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one
CID 168504118
4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168505337
4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one
CID 168505350
1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670418
1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662651

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one (CID 168504471) is 4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one is Cc1cc(C)c(N2CC(CBr)CC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one?
The InChIKey is HKQANNIPGSEXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8-3-9(2)13(11(4-8)16(18)19)15-7-10(6-14)5-12(15)17/h3-4,10H,5-7H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one has a molecular weight of 327.18 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168504471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).