2-(8-hydroxyspiro[4.5]decan-8-yl)bicyclo[2.2.1]heptane-2-carbonitrile

C18H27NO — CID 114821132

IUPAC2-(8-hydroxyspiro[4.5]decan-8-yl)bicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(C2(O)CCC3(CCCC3)CC2)CC2CCC1C2
InChIInChI=1S/C18H27NO/c19-13-17(12-14-3-4-15(17)11-14)18(20)9-7-16(8-10-18)5-1-2-6-16/h14-15,20H,1-12H2
InChIKeyRERNSZMCFXHQOK-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.18
Rot. Bonds1

About 2-(8-hydroxyspiro[4.5]decan-8-yl)bicyclo[2.2.1]heptane-2-carbonitrile

2-(8-hydroxyspiro[4.5]decan-8-yl)bicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 114821132) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-(8-hydroxyspiro[4.5]decan-8-yl)bicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-(8-hydroxyspiro[4.5]decan-8-yl)bicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID114821132
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name2-(8-hydroxyspiro[4.5]decan-8-yl)bicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(C2(O)CCC3(CCCC3)CC2)CC2CCC1C2
InChIInChI=1S/C18H27NO/c19-13-17(12-14-3-4-15(17)11-14)18(20)9-7-16(8-10-18)5-1-2-6-16/h14-15,20H,1-12H2
InChIKeyRERNSZMCFXHQOK-UHFFFAOYSA-N
XLogP4.18
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(8-hydroxyspiro[4.5]decan-8-yl)bicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-(8-hydroxyspiro[4.5]decan-8-yl)bicyclo[2.2.1]heptane-2-carbonitrile (CID 114821132) is 2-(8-hydroxyspiro[4.5]decan-8-yl)bicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-(8-hydroxyspiro[4.5]decan-8-yl)bicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-(8-hydroxyspiro[4.5]decan-8-yl)bicyclo[2.2.1]heptane-2-carbonitrile is N#CC1(C2(O)CCC3(CCCC3)CC2)CC2CCC1C2.
What is the InChIKey of 2-(8-hydroxyspiro[4.5]decan-8-yl)bicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is RERNSZMCFXHQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c19-13-17(12-14-3-4-15(17)11-14)18(20)9-7-16(8-10-18)5-1-2-6-16/h14-15,20H,1-12H2.
What are the key properties of 2-(8-hydroxyspiro[4.5]decan-8-yl)bicyclo[2.2.1]heptane-2-carbonitrile?
2-(8-hydroxyspiro[4.5]decan-8-yl)bicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 273.42 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-hydroxyspiro[4.5]decan-8-yl)bicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 114821132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).