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

C9H11F2N3O3 — CID 90074109

IUPACN-(2,2-difluoropropyl)-2-(2-nitropyrrol-1-yl)acetamide
SMILESCC(F)(F)CNC(=O)Cn1cccc1[N+](=O)[O-]
InChIInChI=1S/C9H11F2N3O3/c1-9(10,11)6-12-7(15)5-13-4-2-3-8(13)14(16)17/h2-4H,5-6H2,1H3,(H,12,15)
InChIKeyGUXIEIJVQABVQE-UHFFFAOYSA-N
MW247.20 g/mol
LogP1.17
Rot. Bonds5

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

N-(2,2-difluoropropyl)-2-(2-nitropyrrol-1-yl)acetamide (PubChem CID 90074109) has the molecular formula C9H11F2N3O3 and a molecular weight of 247.20 g/mol. Its IUPAC name is N-(2,2-difluoropropyl)-2-(2-nitropyrrol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,2-difluoropropyl)-2-(2-nitropyrrol-1-yl)acetamide
PubChem CID90074109
Molecular FormulaC9H11F2N3O3
Molecular Weight247.20 g/mol
Exact Mass247.08
IUPAC NameN-(2,2-difluoropropyl)-2-(2-nitropyrrol-1-yl)acetamide
SMILESCC(F)(F)CNC(=O)Cn1cccc1[N+](=O)[O-]
InChIInChI=1S/C9H11F2N3O3/c1-9(10,11)6-12-7(15)5-13-4-2-3-8(13)14(16)17/h2-4H,5-6H2,1H3,(H,12,15)
InChIKeyGUXIEIJVQABVQE-UHFFFAOYSA-N
XLogP1.17
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 51.17
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 N-(2,2-difluoropropyl)-2-(2-nitropyrrol-1-yl)acetamide?
The IUPAC name of N-(2,2-difluoropropyl)-2-(2-nitropyrrol-1-yl)acetamide (CID 90074109) is N-(2,2-difluoropropyl)-2-(2-nitropyrrol-1-yl)acetamide.
What is the SMILES notation for N-(2,2-difluoropropyl)-2-(2-nitropyrrol-1-yl)acetamide?
The canonical SMILES for N-(2,2-difluoropropyl)-2-(2-nitropyrrol-1-yl)acetamide is CC(F)(F)CNC(=O)Cn1cccc1[N+](=O)[O-].
What is the InChIKey of N-(2,2-difluoropropyl)-2-(2-nitropyrrol-1-yl)acetamide?
The InChIKey is GUXIEIJVQABVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O3/c1-9(10,11)6-12-7(15)5-13-4-2-3-8(13)14(16)17/h2-4H,5-6H2,1H3,(H,12,15).
What are the key properties of N-(2,2-difluoropropyl)-2-(2-nitropyrrol-1-yl)acetamide?
N-(2,2-difluoropropyl)-2-(2-nitropyrrol-1-yl)acetamide has a molecular weight of 247.20 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoropropyl)-2-(2-nitropyrrol-1-yl)acetamide is sourced from PubChem (CID 90074109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).