(1-nitrocyclopentyl)-oxo-(trifluoromethyl)azanium

C6H8F3N2O3+ — CID 100985983

IUPAC(1-nitrocyclopentyl)-oxo-(trifluoromethyl)azanium
SMILESO=[N+]([O-])C1([N+](=O)C(F)(F)F)CCCC1
InChIInChI=1S/C6H8F3N2O3/c7-6(8,9)10(12)5(11(13)14)3-1-2-4-5/h1-4H2/q+1
InChIKeyVKZJYNJICLRPPB-UHFFFAOYSA-N
MW213.13 g/mol
LogP1.83
Rot. Bonds2

About (1-nitrocyclopentyl)-oxo-(trifluoromethyl)azanium

(1-nitrocyclopentyl)-oxo-(trifluoromethyl)azanium (PubChem CID 100985983) has the molecular formula C6H8F3N2O3+ and a molecular weight of 213.13 g/mol. Its IUPAC name is (1-nitrocyclopentyl)-oxo-(trifluoromethyl)azanium.

Molecular Properties

Compound Name(1-nitrocyclopentyl)-oxo-(trifluoromethyl)azanium
PubChem CID100985983
Molecular FormulaC6H8F3N2O3+
Molecular Weight213.13 g/mol
Exact Mass213.05
IUPAC Name(1-nitrocyclopentyl)-oxo-(trifluoromethyl)azanium
SMILESO=[N+]([O-])C1([N+](=O)C(F)(F)F)CCCC1
InChIInChI=1S/C6H8F3N2O3/c7-6(8,9)10(12)5(11(13)14)3-1-2-4-5/h1-4H2/q+1
InChIKeyVKZJYNJICLRPPB-UHFFFAOYSA-N
XLogP1.83
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.13
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-nitrocyclopentyl)-oxo-(trifluoromethyl)azanium?
The IUPAC name of (1-nitrocyclopentyl)-oxo-(trifluoromethyl)azanium (CID 100985983) is (1-nitrocyclopentyl)-oxo-(trifluoromethyl)azanium.
What is the SMILES notation for (1-nitrocyclopentyl)-oxo-(trifluoromethyl)azanium?
The canonical SMILES for (1-nitrocyclopentyl)-oxo-(trifluoromethyl)azanium is O=[N+]([O-])C1([N+](=O)C(F)(F)F)CCCC1.
What is the InChIKey of (1-nitrocyclopentyl)-oxo-(trifluoromethyl)azanium?
The InChIKey is VKZJYNJICLRPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N2O3/c7-6(8,9)10(12)5(11(13)14)3-1-2-4-5/h1-4H2/q+1.
What are the key properties of (1-nitrocyclopentyl)-oxo-(trifluoromethyl)azanium?
(1-nitrocyclopentyl)-oxo-(trifluoromethyl)azanium has a molecular weight of 213.13 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-nitrocyclopentyl)-oxo-(trifluoromethyl)azanium is sourced from PubChem (CID 100985983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).