2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide

C9H8F5N3O3 — CID 90021817

IUPAC2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
SMILESO=C(Cn1cccc1[N+](=O)[O-])NCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F5N3O3/c10-8(11,9(12,13)14)5-15-6(18)4-16-3-1-2-7(16)17(19)20/h1-3H,4-5H2,(H,15,18)
InChIKeyOSPKTMHAEOKDHO-UHFFFAOYSA-N
MW301.17 g/mol
LogP1.71
Rot. Bonds5

About 2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide

2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide (PubChem CID 90021817) has the molecular formula C9H8F5N3O3 and a molecular weight of 301.17 g/mol. Its IUPAC name is 2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide.

Molecular Properties

Compound Name2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
PubChem CID90021817
Molecular FormulaC9H8F5N3O3
Molecular Weight301.17 g/mol
Exact Mass301.05
IUPAC Name2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
SMILESO=C(Cn1cccc1[N+](=O)[O-])NCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F5N3O3/c10-8(11,9(12,13)14)5-15-6(18)4-16-3-1-2-7(16)17(19)20/h1-3H,4-5H2,(H,15,18)
InChIKeyOSPKTMHAEOKDHO-UHFFFAOYSA-N
XLogP1.71
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 51.71
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The IUPAC name of 2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide (CID 90021817) is 2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide.
What is the SMILES notation for 2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The canonical SMILES for 2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide is O=C(Cn1cccc1[N+](=O)[O-])NCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The InChIKey is OSPKTMHAEOKDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5N3O3/c10-8(11,9(12,13)14)5-15-6(18)4-16-3-1-2-7(16)17(19)20/h1-3H,4-5H2,(H,15,18).
What are the key properties of 2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide has a molecular weight of 301.17 g/mol, XLogP of 1.71, 5 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-(2,2,3,3,3-pentafluoropropyl)acetamide is sourced from PubChem (CID 90021817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).