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

C8H7F2N3O3 — CID 90021696

IUPACN-(2,2-difluoroethenyl)-2-(2-nitropyrrol-1-yl)acetamide
SMILESO=C(Cn1cccc1[N+](=O)[O-])NC=C(F)F
InChIInChI=1S/C8H7F2N3O3/c9-6(10)4-11-7(14)5-12-3-1-2-8(12)13(15)16/h1-4H,5H2,(H,11,14)
InChIKeyTVLAXMQHYIUHFL-UHFFFAOYSA-N
MW231.16 g/mol
LogP1.25
Rot. Bonds4

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

N-(2,2-difluoroethenyl)-2-(2-nitropyrrol-1-yl)acetamide (PubChem CID 90021696) has the molecular formula C8H7F2N3O3 and a molecular weight of 231.16 g/mol. Its IUPAC name is N-(2,2-difluoroethenyl)-2-(2-nitropyrrol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,2-difluoroethenyl)-2-(2-nitropyrrol-1-yl)acetamide
PubChem CID90021696
Molecular FormulaC8H7F2N3O3
Molecular Weight231.16 g/mol
Exact Mass231.05
IUPAC NameN-(2,2-difluoroethenyl)-2-(2-nitropyrrol-1-yl)acetamide
SMILESO=C(Cn1cccc1[N+](=O)[O-])NC=C(F)F
InChIInChI=1S/C8H7F2N3O3/c9-6(10)4-11-7(14)5-12-3-1-2-8(12)13(15)16/h1-4H,5H2,(H,11,14)
InChIKeyTVLAXMQHYIUHFL-UHFFFAOYSA-N
XLogP1.25
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 51.25
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-difluoroethenyl)-2-(2-nitropyrrol-1-yl)acetamide?
The IUPAC name of N-(2,2-difluoroethenyl)-2-(2-nitropyrrol-1-yl)acetamide (CID 90021696) is N-(2,2-difluoroethenyl)-2-(2-nitropyrrol-1-yl)acetamide.
What is the SMILES notation for N-(2,2-difluoroethenyl)-2-(2-nitropyrrol-1-yl)acetamide?
The canonical SMILES for N-(2,2-difluoroethenyl)-2-(2-nitropyrrol-1-yl)acetamide is O=C(Cn1cccc1[N+](=O)[O-])NC=C(F)F.
What is the InChIKey of N-(2,2-difluoroethenyl)-2-(2-nitropyrrol-1-yl)acetamide?
The InChIKey is TVLAXMQHYIUHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2N3O3/c9-6(10)4-11-7(14)5-12-3-1-2-8(12)13(15)16/h1-4H,5H2,(H,11,14).
What are the key properties of N-(2,2-difluoroethenyl)-2-(2-nitropyrrol-1-yl)acetamide?
N-(2,2-difluoroethenyl)-2-(2-nitropyrrol-1-yl)acetamide has a molecular weight of 231.16 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethenyl)-2-(2-nitropyrrol-1-yl)acetamide is sourced from PubChem (CID 90021696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).