3-methyl-2-nitro-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide

C14H14F3N3O4 — CID 71876538

IUPAC3-methyl-2-nitro-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide
SMILESCc1cccc(C(=O)NC2CCN(CC(F)(F)F)C2=O)c1[N+](=O)[O-]
InChIInChI=1S/C14H14F3N3O4/c1-8-3-2-4-9(11(8)20(23)24)12(21)18-10-5-6-19(13(10)22)7-14(15,16)17/h2-4,10H,5-7H2,1H3,(H,18,21)
InChIKeyDIEBMXLVQIOMGM-UHFFFAOYSA-N
MW345.28 g/mol
LogP1.80
Rot. Bonds4

About 3-methyl-2-nitro-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide

3-methyl-2-nitro-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide (PubChem CID 71876538) has the molecular formula C14H14F3N3O4 and a molecular weight of 345.28 g/mol. Its IUPAC name is 3-methyl-2-nitro-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-methyl-2-nitro-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide
PubChem CID71876538
Molecular FormulaC14H14F3N3O4
Molecular Weight345.28 g/mol
Exact Mass345.09
IUPAC Name3-methyl-2-nitro-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide
SMILESCc1cccc(C(=O)NC2CCN(CC(F)(F)F)C2=O)c1[N+](=O)[O-]
InChIInChI=1S/C14H14F3N3O4/c1-8-3-2-4-9(11(8)20(23)24)12(21)18-10-5-6-19(13(10)22)7-14(15,16)17/h2-4,10H,5-7H2,1H3,(H,18,21)
InChIKeyDIEBMXLVQIOMGM-UHFFFAOYSA-N
XLogP1.80
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 3-methyl-2-nitro-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide (CID 71876538) is 3-methyl-2-nitro-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3-methyl-2-nitro-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3-methyl-2-nitro-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide is Cc1cccc(C(=O)NC2CCN(CC(F)(F)F)C2=O)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide?
The InChIKey is DIEBMXLVQIOMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O4/c1-8-3-2-4-9(11(8)20(23)24)12(21)18-10-5-6-19(13(10)22)7-14(15,16)17/h2-4,10H,5-7H2,1H3,(H,18,21).
What are the key properties of 3-methyl-2-nitro-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide?
3-methyl-2-nitro-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide has a molecular weight of 345.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 71876538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).