4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylbenzonitrile

C16H17NO2 — CID 162782443

IUPAC4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylbenzonitrile
SMILESN#Cc1ccc(C23CCC4(CC2C3)OCCO4)cc1
InChIInChI=1S/C16H17NO2/c17-11-12-1-3-13(4-2-12)15-5-6-16(10-14(15)9-15)18-7-8-19-16/h1-4,14H,5-10H2
InChIKeyABRMENDIVSKSJP-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.74
Rot. Bonds1

About 4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylbenzonitrile

4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylbenzonitrile (PubChem CID 162782443) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylbenzonitrile.

Molecular Properties

Compound Name4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylbenzonitrile
PubChem CID162782443
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylbenzonitrile
SMILESN#Cc1ccc(C23CCC4(CC2C3)OCCO4)cc1
InChIInChI=1S/C16H17NO2/c17-11-12-1-3-13(4-2-12)15-5-6-16(10-14(15)9-15)18-7-8-19-16/h1-4,14H,5-10H2
InChIKeyABRMENDIVSKSJP-UHFFFAOYSA-N
XLogP2.74
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylbenzonitrile?
The IUPAC name of 4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylbenzonitrile (CID 162782443) is 4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylbenzonitrile.
What is the SMILES notation for 4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylbenzonitrile?
The canonical SMILES for 4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylbenzonitrile is N#Cc1ccc(C23CCC4(CC2C3)OCCO4)cc1.
What is the InChIKey of 4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylbenzonitrile?
The InChIKey is ABRMENDIVSKSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c17-11-12-1-3-13(4-2-12)15-5-6-16(10-14(15)9-15)18-7-8-19-16/h1-4,14H,5-10H2.
What are the key properties of 4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylbenzonitrile?
4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylbenzonitrile has a molecular weight of 255.32 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylbenzonitrile is sourced from PubChem (CID 162782443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).