2-(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)acetonitrile chloride

C13H22ClN2O- — CID 45109715

IUPAC2-(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)acetonitrile chloride
SMILESCC1(C)CC2(CCCN(CC#N)C2)CCO1.[Cl-]
InChIInChI=1S/C13H22N2O.ClH/c1-12(2)10-13(5-9-16-12)4-3-7-15(11-13)8-6-14;/h3-5,7-11H2,1-2H3;1H/p-1
InChIKeyUEZSOXOFMRNLSP-UHFFFAOYSA-M
MW257.78 g/mol
LogP-0.81
Rot. Bonds1

About 2-(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)acetonitrile chloride

2-(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)acetonitrile chloride (PubChem CID 45109715) has the molecular formula C13H22ClN2O- and a molecular weight of 257.78 g/mol. Its IUPAC name is 2-(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)acetonitrile chloride.

Molecular Properties

Compound Name2-(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)acetonitrile chloride
PubChem CID45109715
Molecular FormulaC13H22ClN2O-
Molecular Weight257.78 g/mol
Exact Mass257.14
IUPAC Name2-(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)acetonitrile chloride
SMILESCC1(C)CC2(CCCN(CC#N)C2)CCO1.[Cl-]
InChIInChI=1S/C13H22N2O.ClH/c1-12(2)10-13(5-9-16-12)4-3-7-15(11-13)8-6-14;/h3-5,7-11H2,1-2H3;1H/p-1
InChIKeyUEZSOXOFMRNLSP-UHFFFAOYSA-M
XLogP-0.81
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)acetonitrile chloride?
The IUPAC name of 2-(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)acetonitrile chloride (CID 45109715) is 2-(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)acetonitrile chloride.
What is the SMILES notation for 2-(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)acetonitrile chloride?
The canonical SMILES for 2-(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)acetonitrile chloride is CC1(C)CC2(CCCN(CC#N)C2)CCO1.[Cl-].
What is the InChIKey of 2-(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)acetonitrile chloride?
The InChIKey is UEZSOXOFMRNLSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N2O.ClH/c1-12(2)10-13(5-9-16-12)4-3-7-15(11-13)8-6-14;/h3-5,7-11H2,1-2H3;1H/p-1.
What are the key properties of 2-(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)acetonitrile chloride?
2-(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)acetonitrile chloride has a molecular weight of 257.78 g/mol, XLogP of -0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)acetonitrile chloride is sourced from PubChem (CID 45109715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).