3-(phenylselanylmethyl)-2-azaspiro[4.5]decane-1-carbonitrile

C17H22N2Se — CID 102397481

IUPAC3-(phenylselanylmethyl)-2-azaspiro[4.5]decane-1-carbonitrile
SMILESN#CC1NC(C[Se]c2ccccc2)CC12CCCCC2
InChIInChI=1S/C17H22N2Se/c18-12-16-17(9-5-2-6-10-17)11-14(19-16)13-20-15-7-3-1-4-8-15/h1,3-4,7-8,14,16,19H,2,5-6,9-11,13H2
InChIKeyBTVDNZSXNBTKMI-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.64
Rot. Bonds3

About 3-(phenylselanylmethyl)-2-azaspiro[4.5]decane-1-carbonitrile

3-(phenylselanylmethyl)-2-azaspiro[4.5]decane-1-carbonitrile (PubChem CID 102397481) has the molecular formula C17H22N2Se and a molecular weight of 333.34 g/mol. Its IUPAC name is 3-(phenylselanylmethyl)-2-azaspiro[4.5]decane-1-carbonitrile.

Molecular Properties

Compound Name3-(phenylselanylmethyl)-2-azaspiro[4.5]decane-1-carbonitrile
PubChem CID102397481
Molecular FormulaC17H22N2Se
Molecular Weight333.34 g/mol
Exact Mass334.09
IUPAC Name3-(phenylselanylmethyl)-2-azaspiro[4.5]decane-1-carbonitrile
SMILESN#CC1NC(C[Se]c2ccccc2)CC12CCCCC2
InChIInChI=1S/C17H22N2Se/c18-12-16-17(9-5-2-6-10-17)11-14(19-16)13-20-15-7-3-1-4-8-15/h1,3-4,7-8,14,16,19H,2,5-6,9-11,13H2
InChIKeyBTVDNZSXNBTKMI-UHFFFAOYSA-N
XLogP2.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(phenylselanylmethyl)-2-azaspiro[4.5]decane-1-carbonitrile?
The IUPAC name of 3-(phenylselanylmethyl)-2-azaspiro[4.5]decane-1-carbonitrile (CID 102397481) is 3-(phenylselanylmethyl)-2-azaspiro[4.5]decane-1-carbonitrile.
What is the SMILES notation for 3-(phenylselanylmethyl)-2-azaspiro[4.5]decane-1-carbonitrile?
The canonical SMILES for 3-(phenylselanylmethyl)-2-azaspiro[4.5]decane-1-carbonitrile is N#CC1NC(C[Se]c2ccccc2)CC12CCCCC2.
What is the InChIKey of 3-(phenylselanylmethyl)-2-azaspiro[4.5]decane-1-carbonitrile?
The InChIKey is BTVDNZSXNBTKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2Se/c18-12-16-17(9-5-2-6-10-17)11-14(19-16)13-20-15-7-3-1-4-8-15/h1,3-4,7-8,14,16,19H,2,5-6,9-11,13H2.
What are the key properties of 3-(phenylselanylmethyl)-2-azaspiro[4.5]decane-1-carbonitrile?
3-(phenylselanylmethyl)-2-azaspiro[4.5]decane-1-carbonitrile has a molecular weight of 333.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylselanylmethyl)-2-azaspiro[4.5]decane-1-carbonitrile is sourced from PubChem (CID 102397481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).