5-(4-chlorophenyl)-2-(methoxymethyl)spiro[2.3]hexane-5-carbonitrile

C15H16ClNO — CID 138631336

IUPAC5-(4-chlorophenyl)-2-(methoxymethyl)spiro[2.3]hexane-5-carbonitrile
SMILESCOCC1CC12CC(C#N)(c1ccc(Cl)cc1)C2
InChIInChI=1S/C15H16ClNO/c1-18-7-12-6-14(12)8-15(9-14,10-17)11-2-4-13(16)5-3-11/h2-5,12H,6-9H2,1H3
InChIKeyBOCLTNASAFXAIL-UHFFFAOYSA-N
MW261.75 g/mol
LogP3.55
Rot. Bonds3

About 5-(4-chlorophenyl)-2-(methoxymethyl)spiro[2.3]hexane-5-carbonitrile

5-(4-chlorophenyl)-2-(methoxymethyl)spiro[2.3]hexane-5-carbonitrile (PubChem CID 138631336) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(methoxymethyl)spiro[2.3]hexane-5-carbonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(methoxymethyl)spiro[2.3]hexane-5-carbonitrile
PubChem CID138631336
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC Name5-(4-chlorophenyl)-2-(methoxymethyl)spiro[2.3]hexane-5-carbonitrile
SMILESCOCC1CC12CC(C#N)(c1ccc(Cl)cc1)C2
InChIInChI=1S/C15H16ClNO/c1-18-7-12-6-14(12)8-15(9-14,10-17)11-2-4-13(16)5-3-11/h2-5,12H,6-9H2,1H3
InChIKeyBOCLTNASAFXAIL-UHFFFAOYSA-N
XLogP3.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(methoxymethyl)spiro[2.3]hexane-5-carbonitrile?
The IUPAC name of 5-(4-chlorophenyl)-2-(methoxymethyl)spiro[2.3]hexane-5-carbonitrile (CID 138631336) is 5-(4-chlorophenyl)-2-(methoxymethyl)spiro[2.3]hexane-5-carbonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(methoxymethyl)spiro[2.3]hexane-5-carbonitrile?
The canonical SMILES for 5-(4-chlorophenyl)-2-(methoxymethyl)spiro[2.3]hexane-5-carbonitrile is COCC1CC12CC(C#N)(c1ccc(Cl)cc1)C2.
What is the InChIKey of 5-(4-chlorophenyl)-2-(methoxymethyl)spiro[2.3]hexane-5-carbonitrile?
The InChIKey is BOCLTNASAFXAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO/c1-18-7-12-6-14(12)8-15(9-14,10-17)11-2-4-13(16)5-3-11/h2-5,12H,6-9H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-2-(methoxymethyl)spiro[2.3]hexane-5-carbonitrile?
5-(4-chlorophenyl)-2-(methoxymethyl)spiro[2.3]hexane-5-carbonitrile has a molecular weight of 261.75 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(methoxymethyl)spiro[2.3]hexane-5-carbonitrile is sourced from PubChem (CID 138631336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).