2-(2-nitropyrrol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

C8H8F3N3O3 — CID 90022086

IUPAC2-(2-nitropyrrol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cn1cccc1[N+](=O)[O-])NCC(F)(F)F
InChIInChI=1S/C8H8F3N3O3/c9-8(10,11)5-12-6(15)4-13-3-1-2-7(13)14(16)17/h1-3H,4-5H2,(H,12,15)
InChIKeyDZEZAKKEQOXFAK-UHFFFAOYSA-N
MW251.16 g/mol
LogP1.07
Rot. Bonds4

About 2-(2-nitropyrrol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(2-nitropyrrol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 90022086) has the molecular formula C8H8F3N3O3 and a molecular weight of 251.16 g/mol. Its IUPAC name is 2-(2-nitropyrrol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(2-nitropyrrol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID90022086
Molecular FormulaC8H8F3N3O3
Molecular Weight251.16 g/mol
Exact Mass251.05
IUPAC Name2-(2-nitropyrrol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cn1cccc1[N+](=O)[O-])NCC(F)(F)F
InChIInChI=1S/C8H8F3N3O3/c9-8(10,11)5-12-6(15)4-13-3-1-2-7(13)14(16)17/h1-3H,4-5H2,(H,12,15)
InChIKeyDZEZAKKEQOXFAK-UHFFFAOYSA-N
XLogP1.07
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 51.07
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'}

Analyze 2-(2-nitropyrrol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitropyrrol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(2-nitropyrrol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 90022086) is 2-(2-nitropyrrol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(2-nitropyrrol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(2-nitropyrrol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is O=C(Cn1cccc1[N+](=O)[O-])NCC(F)(F)F.
What is the InChIKey of 2-(2-nitropyrrol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is DZEZAKKEQOXFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3/c9-8(10,11)5-12-6(15)4-13-3-1-2-7(13)14(16)17/h1-3H,4-5H2,(H,12,15).
What are the key properties of 2-(2-nitropyrrol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(2-nitropyrrol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 251.16 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitropyrrol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 90022086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).