6-(2,4-dichlorophenyl)-2-oxaspiro[3.3]heptane-6-carbonitrile

C13H11Cl2NO — CID 113299070

IUPAC6-(2,4-dichlorophenyl)-2-oxaspiro[3.3]heptane-6-carbonitrile
SMILESN#CC1(c2ccc(Cl)cc2Cl)CC2(COC2)C1
InChIInChI=1S/C13H11Cl2NO/c14-9-1-2-10(11(15)3-9)13(6-16)4-12(5-13)7-17-8-12/h1-3H,4-5,7-8H2
InChIKeyYLYYHTQHXWLAOI-UHFFFAOYSA-N
MW268.14 g/mol
LogP3.57
Rot. Bonds1

About 6-(2,4-dichlorophenyl)-2-oxaspiro[3.3]heptane-6-carbonitrile

6-(2,4-dichlorophenyl)-2-oxaspiro[3.3]heptane-6-carbonitrile (PubChem CID 113299070) has the molecular formula C13H11Cl2NO and a molecular weight of 268.14 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-2-oxaspiro[3.3]heptane-6-carbonitrile.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-2-oxaspiro[3.3]heptane-6-carbonitrile
PubChem CID113299070
Molecular FormulaC13H11Cl2NO
Molecular Weight268.14 g/mol
Exact Mass267.02
IUPAC Name6-(2,4-dichlorophenyl)-2-oxaspiro[3.3]heptane-6-carbonitrile
SMILESN#CC1(c2ccc(Cl)cc2Cl)CC2(COC2)C1
InChIInChI=1S/C13H11Cl2NO/c14-9-1-2-10(11(15)3-9)13(6-16)4-12(5-13)7-17-8-12/h1-3H,4-5,7-8H2
InChIKeyYLYYHTQHXWLAOI-UHFFFAOYSA-N
XLogP3.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-2-oxaspiro[3.3]heptane-6-carbonitrile?
The IUPAC name of 6-(2,4-dichlorophenyl)-2-oxaspiro[3.3]heptane-6-carbonitrile (CID 113299070) is 6-(2,4-dichlorophenyl)-2-oxaspiro[3.3]heptane-6-carbonitrile.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-2-oxaspiro[3.3]heptane-6-carbonitrile?
The canonical SMILES for 6-(2,4-dichlorophenyl)-2-oxaspiro[3.3]heptane-6-carbonitrile is N#CC1(c2ccc(Cl)cc2Cl)CC2(COC2)C1.
What is the InChIKey of 6-(2,4-dichlorophenyl)-2-oxaspiro[3.3]heptane-6-carbonitrile?
The InChIKey is YLYYHTQHXWLAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO/c14-9-1-2-10(11(15)3-9)13(6-16)4-12(5-13)7-17-8-12/h1-3H,4-5,7-8H2.
What are the key properties of 6-(2,4-dichlorophenyl)-2-oxaspiro[3.3]heptane-6-carbonitrile?
6-(2,4-dichlorophenyl)-2-oxaspiro[3.3]heptane-6-carbonitrile has a molecular weight of 268.14 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-2-oxaspiro[3.3]heptane-6-carbonitrile is sourced from PubChem (CID 113299070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).