1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one

C14H14N2O3 — CID 168501097

IUPAC1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2c([N+](=O)[O-])ccc(C)c2C)C1
InChIInChI=1S/C14H14N2O3/c1-4-11-7-13(17)15(8-11)14-10(3)9(2)5-6-12(14)16(18)19/h1,5-6,11H,7-8H2,2-3H3
InChIKeyPZQHQFLWIDDBJT-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.20
Rot. Bonds2

About 1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one

1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168501097) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168501097
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2c([N+](=O)[O-])ccc(C)c2C)C1
InChIInChI=1S/C14H14N2O3/c1-4-11-7-13(17)15(8-11)14-10(3)9(2)5-6-12(14)16(18)19/h1,5-6,11H,7-8H2,2-3H3
InChIKeyPZQHQFLWIDDBJT-UHFFFAOYSA-N
XLogP2.20
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.20
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'}

Analyze 1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethynyl-1-(2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168501380
1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670418
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168501330
4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168501375
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
4-ethynyl-1-(2-hydroxy-6-methylphenyl)pyrrolidin-2-one
CID 168501377
1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502010
4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168501187
4-(2,3-dimethyl-6-nitrophenyl)morpholin-3-one
CID 165482127
1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168500551

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one (CID 168501097) is 1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2c([N+](=O)[O-])ccc(C)c2C)C1.
What is the InChIKey of 1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is PZQHQFLWIDDBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-4-11-7-13(17)15(8-11)14-10(3)9(2)5-6-12(14)16(18)19/h1,5-6,11H,7-8H2,2-3H3.
What are the key properties of 1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one?
1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 258.28 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).