3-spiro[chromene-2,4'-piperidine]-4-ylbenzonitrile

C20H18N2O — CID 59674314

IUPAC3-spiro[chromene-2,4'-piperidine]-4-ylbenzonitrile
SMILESN#Cc1cccc(C2=CC3(CCNCC3)Oc3ccccc32)c1
InChIInChI=1S/C20H18N2O/c21-14-15-4-3-5-16(12-15)18-13-20(8-10-22-11-9-20)23-19-7-2-1-6-17(18)19/h1-7,12-13,22H,8-11H2
InChIKeyJKAWXVKFUDJLPT-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.50
Rot. Bonds1

About 3-spiro[chromene-2,4'-piperidine]-4-ylbenzonitrile

3-spiro[chromene-2,4'-piperidine]-4-ylbenzonitrile (PubChem CID 59674314) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-spiro[chromene-2,4'-piperidine]-4-ylbenzonitrile.

Molecular Properties

Compound Name3-spiro[chromene-2,4'-piperidine]-4-ylbenzonitrile
PubChem CID59674314
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name3-spiro[chromene-2,4'-piperidine]-4-ylbenzonitrile
SMILESN#Cc1cccc(C2=CC3(CCNCC3)Oc3ccccc32)c1
InChIInChI=1S/C20H18N2O/c21-14-15-4-3-5-16(12-15)18-13-20(8-10-22-11-9-20)23-19-7-2-1-6-17(18)19/h1-7,12-13,22H,8-11H2
InChIKeyJKAWXVKFUDJLPT-UHFFFAOYSA-N
XLogP3.50
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-spiro[chromene-2,4'-piperidine]-4-ylbenzonitrile?
The IUPAC name of 3-spiro[chromene-2,4'-piperidine]-4-ylbenzonitrile (CID 59674314) is 3-spiro[chromene-2,4'-piperidine]-4-ylbenzonitrile.
What is the SMILES notation for 3-spiro[chromene-2,4'-piperidine]-4-ylbenzonitrile?
The canonical SMILES for 3-spiro[chromene-2,4'-piperidine]-4-ylbenzonitrile is N#Cc1cccc(C2=CC3(CCNCC3)Oc3ccccc32)c1.
What is the InChIKey of 3-spiro[chromene-2,4'-piperidine]-4-ylbenzonitrile?
The InChIKey is JKAWXVKFUDJLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O/c21-14-15-4-3-5-16(12-15)18-13-20(8-10-22-11-9-20)23-19-7-2-1-6-17(18)19/h1-7,12-13,22H,8-11H2.
What are the key properties of 3-spiro[chromene-2,4'-piperidine]-4-ylbenzonitrile?
3-spiro[chromene-2,4'-piperidine]-4-ylbenzonitrile has a molecular weight of 302.38 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-spiro[chromene-2,4'-piperidine]-4-ylbenzonitrile is sourced from PubChem (CID 59674314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).