3-tert-butyl-4-oxotricyclo[4.2.1.02,5]non-7-ene-3-carbonitrile

C14H17NO — CID 102057748

IUPAC3-tert-butyl-4-oxotricyclo[4.2.1.02,5]non-7-ene-3-carbonitrile
SMILESCC(C)(C)C1(C#N)C(=O)C2C3C=CC(C3)C21
InChIInChI=1S/C14H17NO/c1-13(2,3)14(7-15)11-9-5-4-8(6-9)10(11)12(14)16/h4-5,8-11H,6H2,1-3H3
InChIKeyCDJXJDVQLXATGP-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.56
Rot. Bonds

About 3-tert-butyl-4-oxotricyclo[4.2.1.02,5]non-7-ene-3-carbonitrile

3-tert-butyl-4-oxotricyclo[4.2.1.02,5]non-7-ene-3-carbonitrile (PubChem CID 102057748) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-tert-butyl-4-oxotricyclo[4.2.1.02,5]non-7-ene-3-carbonitrile.

Molecular Properties

Compound Name3-tert-butyl-4-oxotricyclo[4.2.1.02,5]non-7-ene-3-carbonitrile
PubChem CID102057748
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name3-tert-butyl-4-oxotricyclo[4.2.1.02,5]non-7-ene-3-carbonitrile
SMILESCC(C)(C)C1(C#N)C(=O)C2C3C=CC(C3)C21
InChIInChI=1S/C14H17NO/c1-13(2,3)14(7-15)11-9-5-4-8(6-9)10(11)12(14)16/h4-5,8-11H,6H2,1-3H3
InChIKeyCDJXJDVQLXATGP-UHFFFAOYSA-N
XLogP2.56
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4R,5S,8S,9R,11S,12R)-3,10-dioxopentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-2,11-dicarbonitrile
CID 98478500
(1R)-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 129309288
(2S,6R)-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 155929363
(1R,6S,7R)-7-tert-butyl-8-oxobicyclo[4.2.0]oct-4-ene-7-carbonitrile
CID 102483180
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1R,2R,3R,7R,8S,9S)-tetracyclo[7.2.1.02,8.03,7]dodec-10-ene-3,7-dicarbonitrile
CID 67778710
(1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 13098266
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-oxotricyclo[4.2.1.02,5]non-7-ene-3-carbonitrile?
The IUPAC name of 3-tert-butyl-4-oxotricyclo[4.2.1.02,5]non-7-ene-3-carbonitrile (CID 102057748) is 3-tert-butyl-4-oxotricyclo[4.2.1.02,5]non-7-ene-3-carbonitrile.
What is the SMILES notation for 3-tert-butyl-4-oxotricyclo[4.2.1.02,5]non-7-ene-3-carbonitrile?
The canonical SMILES for 3-tert-butyl-4-oxotricyclo[4.2.1.02,5]non-7-ene-3-carbonitrile is CC(C)(C)C1(C#N)C(=O)C2C3C=CC(C3)C21.
What is the InChIKey of 3-tert-butyl-4-oxotricyclo[4.2.1.02,5]non-7-ene-3-carbonitrile?
The InChIKey is CDJXJDVQLXATGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-13(2,3)14(7-15)11-9-5-4-8(6-9)10(11)12(14)16/h4-5,8-11H,6H2,1-3H3.
What are the key properties of 3-tert-butyl-4-oxotricyclo[4.2.1.02,5]non-7-ene-3-carbonitrile?
3-tert-butyl-4-oxotricyclo[4.2.1.02,5]non-7-ene-3-carbonitrile has a molecular weight of 215.30 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-oxotricyclo[4.2.1.02,5]non-7-ene-3-carbonitrile is sourced from PubChem (CID 102057748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).