3-(3-oxospiro[1H-indene-2,1'-cyclohexane]-5-yl)benzonitrile

C21H19NO — CID 66584778

IUPAC3-(3-oxospiro[1H-indene-2,1'-cyclohexane]-5-yl)benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)C(=O)C2(CCCCC2)C3)c1
InChIInChI=1S/C21H19NO/c22-14-15-5-4-6-16(11-15)17-7-8-18-13-21(9-2-1-3-10-21)20(23)19(18)12-17/h4-8,11-12H,1-3,9-10,13H2
InChIKeyDWVKCIUQGSBBIV-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.91
Rot. Bonds1

About 3-(3-oxospiro[1H-indene-2,1'-cyclohexane]-5-yl)benzonitrile

3-(3-oxospiro[1H-indene-2,1'-cyclohexane]-5-yl)benzonitrile (PubChem CID 66584778) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-(3-oxospiro[1H-indene-2,1'-cyclohexane]-5-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-oxospiro[1H-indene-2,1'-cyclohexane]-5-yl)benzonitrile
PubChem CID66584778
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC Name3-(3-oxospiro[1H-indene-2,1'-cyclohexane]-5-yl)benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)C(=O)C2(CCCCC2)C3)c1
InChIInChI=1S/C21H19NO/c22-14-15-5-4-6-16(11-15)17-7-8-18-13-21(9-2-1-3-10-21)20(23)19(18)12-17/h4-8,11-12H,1-3,9-10,13H2
InChIKeyDWVKCIUQGSBBIV-UHFFFAOYSA-N
XLogP4.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxospiro[1H-indene-2,1'-cyclohexane]-5-yl)benzonitrile?
The IUPAC name of 3-(3-oxospiro[1H-indene-2,1'-cyclohexane]-5-yl)benzonitrile (CID 66584778) is 3-(3-oxospiro[1H-indene-2,1'-cyclohexane]-5-yl)benzonitrile.
What is the SMILES notation for 3-(3-oxospiro[1H-indene-2,1'-cyclohexane]-5-yl)benzonitrile?
The canonical SMILES for 3-(3-oxospiro[1H-indene-2,1'-cyclohexane]-5-yl)benzonitrile is N#Cc1cccc(-c2ccc3c(c2)C(=O)C2(CCCCC2)C3)c1.
What is the InChIKey of 3-(3-oxospiro[1H-indene-2,1'-cyclohexane]-5-yl)benzonitrile?
The InChIKey is DWVKCIUQGSBBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO/c22-14-15-5-4-6-16(11-15)17-7-8-18-13-21(9-2-1-3-10-21)20(23)19(18)12-17/h4-8,11-12H,1-3,9-10,13H2.
What are the key properties of 3-(3-oxospiro[1H-indene-2,1'-cyclohexane]-5-yl)benzonitrile?
3-(3-oxospiro[1H-indene-2,1'-cyclohexane]-5-yl)benzonitrile has a molecular weight of 301.39 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxospiro[1H-indene-2,1'-cyclohexane]-5-yl)benzonitrile is sourced from PubChem (CID 66584778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).