3-naphthalen-1-ylspiro[3.3]heptane-2-carbonitrile

C18H17N — CID 172635801

IUPAC3-naphthalen-1-ylspiro[3.3]heptane-2-carbonitrile
SMILESN#CC1CC2(CCC2)C1c1cccc2ccccc12
InChIInChI=1S/C18H17N/c19-12-14-11-18(9-4-10-18)17(14)16-8-3-6-13-5-1-2-7-15(13)16/h1-3,5-8,14,17H,4,9-11H2
InChIKeySHKCCBDUJCMPLP-UHFFFAOYSA-N
MW247.34 g/mol
LogP4.64
Rot. Bonds1

About 3-naphthalen-1-ylspiro[3.3]heptane-2-carbonitrile

3-naphthalen-1-ylspiro[3.3]heptane-2-carbonitrile (PubChem CID 172635801) has the molecular formula C18H17N and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-naphthalen-1-ylspiro[3.3]heptane-2-carbonitrile.

Molecular Properties

Compound Name3-naphthalen-1-ylspiro[3.3]heptane-2-carbonitrile
PubChem CID172635801
Molecular FormulaC18H17N
Molecular Weight247.34 g/mol
Exact Mass247.14
IUPAC Name3-naphthalen-1-ylspiro[3.3]heptane-2-carbonitrile
SMILESN#CC1CC2(CCC2)C1c1cccc2ccccc12
InChIInChI=1S/C18H17N/c19-12-14-11-18(9-4-10-18)17(14)16-8-3-6-13-5-1-2-7-15(13)16/h1-3,5-8,14,17H,4,9-11H2
InChIKeySHKCCBDUJCMPLP-UHFFFAOYSA-N
XLogP4.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-Naphthalenecarbonitrile, 1,2,3,4-tetrahydro-4,4-dimethyl-
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1-Naphthylmalononitrile
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1-Cyanotetralin
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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-ylspiro[3.3]heptane-2-carbonitrile?
The IUPAC name of 3-naphthalen-1-ylspiro[3.3]heptane-2-carbonitrile (CID 172635801) is 3-naphthalen-1-ylspiro[3.3]heptane-2-carbonitrile.
What is the SMILES notation for 3-naphthalen-1-ylspiro[3.3]heptane-2-carbonitrile?
The canonical SMILES for 3-naphthalen-1-ylspiro[3.3]heptane-2-carbonitrile is N#CC1CC2(CCC2)C1c1cccc2ccccc12.
What is the InChIKey of 3-naphthalen-1-ylspiro[3.3]heptane-2-carbonitrile?
The InChIKey is SHKCCBDUJCMPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N/c19-12-14-11-18(9-4-10-18)17(14)16-8-3-6-13-5-1-2-7-15(13)16/h1-3,5-8,14,17H,4,9-11H2.
What are the key properties of 3-naphthalen-1-ylspiro[3.3]heptane-2-carbonitrile?
3-naphthalen-1-ylspiro[3.3]heptane-2-carbonitrile has a molecular weight of 247.34 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-ylspiro[3.3]heptane-2-carbonitrile is sourced from PubChem (CID 172635801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).