3-(2-nitroethylselanyl)cyclohexan-1-one

C8H13NO3Se — CID 58884220

IUPAC3-(2-nitroethylselanyl)cyclohexan-1-one
SMILESO=C1CCCC([Se]CC[N+](=O)[O-])C1
InChIInChI=1S/C8H13NO3Se/c10-7-2-1-3-8(6-7)13-5-4-9(11)12/h8H,1-6H2
InChIKeyQVWVYXDEHHEVAQ-UHFFFAOYSA-N
MW250.16 g/mol
LogP1.32
Rot. Bonds4

About 3-(2-nitroethylselanyl)cyclohexan-1-one

3-(2-nitroethylselanyl)cyclohexan-1-one (PubChem CID 58884220) has the molecular formula C8H13NO3Se and a molecular weight of 250.16 g/mol. Its IUPAC name is 3-(2-nitroethylselanyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(2-nitroethylselanyl)cyclohexan-1-one
PubChem CID58884220
Molecular FormulaC8H13NO3Se
Molecular Weight250.16 g/mol
Exact Mass251.01
IUPAC Name3-(2-nitroethylselanyl)cyclohexan-1-one
SMILESO=C1CCCC([Se]CC[N+](=O)[O-])C1
InChIInChI=1S/C8H13NO3Se/c10-7-2-1-3-8(6-7)13-5-4-9(11)12/h8H,1-6H2
InChIKeyQVWVYXDEHHEVAQ-UHFFFAOYSA-N
XLogP1.32
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.16
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 3-(2-nitroethylselanyl)cyclohexan-1-one?
The IUPAC name of 3-(2-nitroethylselanyl)cyclohexan-1-one (CID 58884220) is 3-(2-nitroethylselanyl)cyclohexan-1-one.
What is the SMILES notation for 3-(2-nitroethylselanyl)cyclohexan-1-one?
The canonical SMILES for 3-(2-nitroethylselanyl)cyclohexan-1-one is O=C1CCCC([Se]CC[N+](=O)[O-])C1.
What is the InChIKey of 3-(2-nitroethylselanyl)cyclohexan-1-one?
The InChIKey is QVWVYXDEHHEVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3Se/c10-7-2-1-3-8(6-7)13-5-4-9(11)12/h8H,1-6H2.
What are the key properties of 3-(2-nitroethylselanyl)cyclohexan-1-one?
3-(2-nitroethylselanyl)cyclohexan-1-one has a molecular weight of 250.16 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroethylselanyl)cyclohexan-1-one is sourced from PubChem (CID 58884220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).