3-nitroso-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C9H13F3N4O2 — CID 154662972

IUPAC3-nitroso-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESO=NN1CC2CCC(C1)N2C(=O)NCC(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c10-9(11,12)5-13-8(17)16-6-1-2-7(16)4-15(3-6)14-18/h6-7H,1-5H2,(H,13,17)
InChIKeyBKXRADSIPBQYME-UHFFFAOYSA-N
MW266.22 g/mol
LogP1.09
Rot. Bonds2

About 3-nitroso-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

3-nitroso-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 154662972) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 3-nitroso-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-nitroso-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID154662972
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name3-nitroso-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESO=NN1CC2CCC(C1)N2C(=O)NCC(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c10-9(11,12)5-13-8(17)16-6-1-2-7(16)4-15(3-6)14-18/h6-7H,1-5H2,(H,13,17)
InChIKeyBKXRADSIPBQYME-UHFFFAOYSA-N
XLogP1.09
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitroso-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-nitroso-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 154662972) is 3-nitroso-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-nitroso-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-nitroso-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is O=NN1CC2CCC(C1)N2C(=O)NCC(F)(F)F.
What is the InChIKey of 3-nitroso-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is BKXRADSIPBQYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c10-9(11,12)5-13-8(17)16-6-1-2-7(16)4-15(3-6)14-18/h6-7H,1-5H2,(H,13,17).
What are the key properties of 3-nitroso-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
3-nitroso-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 266.22 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitroso-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 154662972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).