5,5,5-trifluoro-2-isocyano-2-[(3-nitropyrrol-1-yl)methyl]pentanenitrile

C11H9F3N4O2 — CID 58880265

IUPAC5,5,5-trifluoro-2-isocyano-2-[(3-nitropyrrol-1-yl)methyl]pentanenitrile
SMILES[C-]#[N+]C(C#N)(CCC(F)(F)F)Cn1ccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9F3N4O2/c1-16-10(7-15,3-4-11(12,13)14)8-17-5-2-9(6-17)18(19)20/h2,5-6H,3-4,8H2
InChIKeyZBYSIGZPMCLATF-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.92
Rot. Bonds5

About 5,5,5-trifluoro-2-isocyano-2-[(3-nitropyrrol-1-yl)methyl]pentanenitrile

5,5,5-trifluoro-2-isocyano-2-[(3-nitropyrrol-1-yl)methyl]pentanenitrile (PubChem CID 58880265) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 5,5,5-trifluoro-2-isocyano-2-[(3-nitropyrrol-1-yl)methyl]pentanenitrile.

Molecular Properties

Compound Name5,5,5-trifluoro-2-isocyano-2-[(3-nitropyrrol-1-yl)methyl]pentanenitrile
PubChem CID58880265
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name5,5,5-trifluoro-2-isocyano-2-[(3-nitropyrrol-1-yl)methyl]pentanenitrile
SMILES[C-]#[N+]C(C#N)(CCC(F)(F)F)Cn1ccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9F3N4O2/c1-16-10(7-15,3-4-11(12,13)14)8-17-5-2-9(6-17)18(19)20/h2,5-6H,3-4,8H2
InChIKeyZBYSIGZPMCLATF-UHFFFAOYSA-N
XLogP2.92
TPSA76.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 5,5,5-trifluoro-2-isocyano-2-[(3-nitropyrrol-1-yl)methyl]pentanenitrile?
The IUPAC name of 5,5,5-trifluoro-2-isocyano-2-[(3-nitropyrrol-1-yl)methyl]pentanenitrile (CID 58880265) is 5,5,5-trifluoro-2-isocyano-2-[(3-nitropyrrol-1-yl)methyl]pentanenitrile.
What is the SMILES notation for 5,5,5-trifluoro-2-isocyano-2-[(3-nitropyrrol-1-yl)methyl]pentanenitrile?
The canonical SMILES for 5,5,5-trifluoro-2-isocyano-2-[(3-nitropyrrol-1-yl)methyl]pentanenitrile is [C-]#[N+]C(C#N)(CCC(F)(F)F)Cn1ccc([N+](=O)[O-])c1.
What is the InChIKey of 5,5,5-trifluoro-2-isocyano-2-[(3-nitropyrrol-1-yl)methyl]pentanenitrile?
The InChIKey is ZBYSIGZPMCLATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c1-16-10(7-15,3-4-11(12,13)14)8-17-5-2-9(6-17)18(19)20/h2,5-6H,3-4,8H2.
What are the key properties of 5,5,5-trifluoro-2-isocyano-2-[(3-nitropyrrol-1-yl)methyl]pentanenitrile?
5,5,5-trifluoro-2-isocyano-2-[(3-nitropyrrol-1-yl)methyl]pentanenitrile has a molecular weight of 286.21 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-2-isocyano-2-[(3-nitropyrrol-1-yl)methyl]pentanenitrile is sourced from PubChem (CID 58880265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).