(1'R,2'R,4'R)-2'-phenylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carbonitrile

C16H17NO2 — CID 58380959

IUPAC(1'R,2'R,4'R)-2'-phenylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carbonitrile
SMILESN#C[C@]1(c2ccccc2)C[C@H]2C[C@@H]1CC21OCCO1
InChIInChI=1S/C16H17NO2/c17-11-15(12-4-2-1-3-5-12)9-14-8-13(15)10-16(14)18-6-7-19-16/h1-5,13-14H,6-10H2/t13-,14-,15+/m1/s1
InChIKeyIPVFWLPFRMNWGF-KFWWJZLASA-N
MW255.32 g/mol
LogP2.62
Rot. Bonds1

About (1'R,2'R,4'R)-2'-phenylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carbonitrile

(1'R,2'R,4'R)-2'-phenylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carbonitrile (PubChem CID 58380959) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (1'R,2'R,4'R)-2'-phenylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carbonitrile.

Molecular Properties

Compound Name(1'R,2'R,4'R)-2'-phenylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carbonitrile
PubChem CID58380959
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(1'R,2'R,4'R)-2'-phenylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carbonitrile
SMILESN#C[C@]1(c2ccccc2)C[C@H]2C[C@@H]1CC21OCCO1
InChIInChI=1S/C16H17NO2/c17-11-15(12-4-2-1-3-5-12)9-14-8-13(15)10-16(14)18-6-7-19-16/h1-5,13-14H,6-10H2/t13-,14-,15+/m1/s1
InChIKeyIPVFWLPFRMNWGF-KFWWJZLASA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,4'R)-2'-phenylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carbonitrile?
The IUPAC name of (1'R,2'R,4'R)-2'-phenylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carbonitrile (CID 58380959) is (1'R,2'R,4'R)-2'-phenylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carbonitrile.
What is the SMILES notation for (1'R,2'R,4'R)-2'-phenylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carbonitrile?
The canonical SMILES for (1'R,2'R,4'R)-2'-phenylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carbonitrile is N#C[C@]1(c2ccccc2)C[C@H]2C[C@@H]1CC21OCCO1.
What is the InChIKey of (1'R,2'R,4'R)-2'-phenylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carbonitrile?
The InChIKey is IPVFWLPFRMNWGF-KFWWJZLASA-N. The full InChI is InChI=1S/C16H17NO2/c17-11-15(12-4-2-1-3-5-12)9-14-8-13(15)10-16(14)18-6-7-19-16/h1-5,13-14H,6-10H2/t13-,14-,15+/m1/s1.
What are the key properties of (1'R,2'R,4'R)-2'-phenylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carbonitrile?
(1'R,2'R,4'R)-2'-phenylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carbonitrile has a molecular weight of 255.32 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,4'R)-2'-phenylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carbonitrile is sourced from PubChem (CID 58380959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).