1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one

C14H14N2O4 — CID 168500551

IUPAC1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(OCC)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H14N2O4/c1-3-10-7-14(17)15(9-10)12-6-5-11(20-4-2)8-13(12)16(18)19/h1,5-6,8,10H,4,7,9H2,2H3
InChIKeyMFUHPRPBPMAXEV-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.98
Rot. Bonds4

About 1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one

1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168500551) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168500551
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(OCC)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H14N2O4/c1-3-10-7-14(17)15(9-10)12-6-5-11(20-4-2)8-13(12)16(18)19/h1,5-6,8,10H,4,7,9H2,2H3
InChIKeyMFUHPRPBPMAXEV-UHFFFAOYSA-N
XLogP1.98
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-ethoxy-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168702047
ethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 95362028
1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168500548
4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 168500823
1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole
CID 69275678
(3aR,7aS)-2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7065718
1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502029
4-hydroxy-1-(4-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168702293
1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502010
4-ethynyl-1-(2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168501380
1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168501097
4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168501375

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one (CID 168500551) is 1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2ccc(OCC)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is MFUHPRPBPMAXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-3-10-7-14(17)15(9-10)12-6-5-11(20-4-2)8-13(12)16(18)19/h1,5-6,8,10H,4,7,9H2,2H3.
What are the key properties of 1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one?
1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 274.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168500551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).