1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C11H9F3N2O3 — CID 166609128

IUPAC1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)8-6-7(3-4-9(8)16(18)19)15-5-1-2-10(15)17/h3-4,6H,1-2,5H2
InChIKeyHGEBJNQMSAVHPR-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.74
Rot. Bonds2

About 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one

1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 166609128) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID166609128
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Name1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)8-6-7(3-4-9(8)16(18)19)15-5-1-2-10(15)17/h3-4,6H,1-2,5H2
InChIKeyHGEBJNQMSAVHPR-UHFFFAOYSA-N
XLogP2.74
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.74
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'}

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Related Compounds

1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 70195701
1-(3-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 166609008
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane
CID 162589013
7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 133350268
5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 68884160
(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
1-(4-nitrophenyl)azepan-2-one
CID 58962770
4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile
CID 133478289
7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane
CID 122430198

Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 166609128) is 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is HGEBJNQMSAVHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c12-11(13,14)8-6-7(3-4-9(8)16(18)19)15-5-1-2-10(15)17/h3-4,6H,1-2,5H2.
What are the key properties of 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 274.20 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 166609128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).