4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one

C13H12N2O3 — CID 168501375

IUPAC4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cccc(C)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H12N2O3/c1-3-10-7-12(16)14(8-10)11-6-4-5-9(2)13(11)15(17)18/h1,4-6,10H,7-8H2,2H3
InChIKeyRFWVCHZFHFQHCE-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.89
Rot. Bonds2

About 4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one

4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one (PubChem CID 168501375) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
PubChem CID168501375
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cccc(C)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H12N2O3/c1-3-10-7-12(16)14(8-10)11-6-4-5-9(2)13(11)15(17)18/h1,4-6,10H,7-8H2,2H3
InChIKeyRFWVCHZFHFQHCE-UHFFFAOYSA-N
XLogP1.89
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.89
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

4-ethynyl-1-(2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168501380
4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168508019
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168501097
4-ethynyl-1-(2-hydroxy-6-methylphenyl)pyrrolidin-2-one
CID 168501377
4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168502435
4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 168500823
4-ethynyl-1-(3-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501383
1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one
CID 168500963
4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168501187
2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168502797
1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168501330

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one (CID 168501375) is 4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one is C#CC1CC(=O)N(c2cccc(C)c2[N+](=O)[O-])C1.
What is the InChIKey of 4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one?
The InChIKey is RFWVCHZFHFQHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-3-10-7-12(16)14(8-10)11-6-4-5-9(2)13(11)15(17)18/h1,4-6,10H,7-8H2,2H3.
What are the key properties of 4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one?
4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one has a molecular weight of 244.25 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168501375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).