1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one

C13H11BrN2O3 — CID 168501330

IUPAC1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2c(C)cc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C13H11BrN2O3/c1-3-9-5-12(17)15(7-9)13-8(2)4-10(16(18)19)6-11(13)14/h1,4,6,9H,5,7H2,2H3
InChIKeyIQUOZVMIYPULSC-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.65
Rot. Bonds2

About 1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one

1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168501330) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168501330
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2c(C)cc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C13H11BrN2O3/c1-3-9-5-12(17)15(7-9)13-8(2)4-10(16(18)19)6-11(13)14/h1,4,6,9H,5,7H2,2H3
InChIKeyIQUOZVMIYPULSC-UHFFFAOYSA-N
XLogP2.65
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.65
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-6-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691182
4-ethynyl-1-(2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168501380
1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168501097
1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502037
1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502036
3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid
CID 168501140
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168501375
4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 168500823
1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501058
1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168501213
S-[1-(2,6-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705730

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one (CID 168501330) is 1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2c(C)cc([N+](=O)[O-])cc2Br)C1.
What is the InChIKey of 1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is IQUOZVMIYPULSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-3-9-5-12(17)15(7-9)13-8(2)4-10(16(18)19)6-11(13)14/h1,4,6,9H,5,7H2,2H3.
What are the key properties of 1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one?
1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 323.15 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).