(1R,6S,7R)-7-tert-butyl-8-oxobicyclo[4.2.0]oct-4-ene-7-carbonitrile

C13H17NO — CID 102483180

IUPAC(1R,6S,7R)-7-tert-butyl-8-oxobicyclo[4.2.0]oct-4-ene-7-carbonitrile
SMILESCC(C)(C)[C@]1(C#N)C(=O)[C@@H]2CCC=C[C@@H]21
InChIInChI=1S/C13H17NO/c1-12(2,3)13(8-14)10-7-5-4-6-9(10)11(13)15/h5,7,9-10H,4,6H2,1-3H3/t9-,10+,13+/m1/s1
InChIKeyPEDYAPQIVJBMHN-NRUUGDAUSA-N
MW203.28 g/mol
LogP2.71
Rot. Bonds

About (1R,6S,7R)-7-tert-butyl-8-oxobicyclo[4.2.0]oct-4-ene-7-carbonitrile

(1R,6S,7R)-7-tert-butyl-8-oxobicyclo[4.2.0]oct-4-ene-7-carbonitrile (PubChem CID 102483180) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (1R,6S,7R)-7-tert-butyl-8-oxobicyclo[4.2.0]oct-4-ene-7-carbonitrile.

Molecular Properties

Compound Name(1R,6S,7R)-7-tert-butyl-8-oxobicyclo[4.2.0]oct-4-ene-7-carbonitrile
PubChem CID102483180
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(1R,6S,7R)-7-tert-butyl-8-oxobicyclo[4.2.0]oct-4-ene-7-carbonitrile
SMILESCC(C)(C)[C@]1(C#N)C(=O)[C@@H]2CCC=C[C@@H]21
InChIInChI=1S/C13H17NO/c1-12(2,3)13(8-14)10-7-5-4-6-9(10)11(13)15/h5,7,9-10H,4,6H2,1-3H3/t9-,10+,13+/m1/s1
InChIKeyPEDYAPQIVJBMHN-NRUUGDAUSA-N
XLogP2.71
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.71
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

8-ethenyl-8-methylbicyclo[4.2.0]oct-2-en-7-one
CID 12882522
(1R,6S,8S)-8-cyclopropyl-8-methoxybicyclo[4.2.0]oct-2-en-7-one
CID 131871729
3-tert-butyl-4-oxotricyclo[4.2.1.02,5]non-7-ene-3-carbonitrile
CID 102057748
(1S,6R)-spiro[bicyclo[4.2.0]oct-2-ene-8,9'-fluorene]-7-one
CID 134919081
CID 87392870
CID 87392870
3-amino-3-hydroxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1,4-dione
CID 57142968
(3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101160107
(4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one
CID 177479151
7-fluoro-7-methylbicyclo[3.2.0]hept-2-en-6-one
CID 134919860
(3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one
CID 55300299
8-ethyl-6-methylbicyclo[4.2.0]oct-2-en-7-one
CID 22150584
(1R,2R)-2-methylcyclohex-3-ene-1-carbonitrile
CID 13481035

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R)-7-tert-butyl-8-oxobicyclo[4.2.0]oct-4-ene-7-carbonitrile?
The IUPAC name of (1R,6S,7R)-7-tert-butyl-8-oxobicyclo[4.2.0]oct-4-ene-7-carbonitrile (CID 102483180) is (1R,6S,7R)-7-tert-butyl-8-oxobicyclo[4.2.0]oct-4-ene-7-carbonitrile.
What is the SMILES notation for (1R,6S,7R)-7-tert-butyl-8-oxobicyclo[4.2.0]oct-4-ene-7-carbonitrile?
The canonical SMILES for (1R,6S,7R)-7-tert-butyl-8-oxobicyclo[4.2.0]oct-4-ene-7-carbonitrile is CC(C)(C)[C@]1(C#N)C(=O)[C@@H]2CCC=C[C@@H]21.
What is the InChIKey of (1R,6S,7R)-7-tert-butyl-8-oxobicyclo[4.2.0]oct-4-ene-7-carbonitrile?
The InChIKey is PEDYAPQIVJBMHN-NRUUGDAUSA-N. The full InChI is InChI=1S/C13H17NO/c1-12(2,3)13(8-14)10-7-5-4-6-9(10)11(13)15/h5,7,9-10H,4,6H2,1-3H3/t9-,10+,13+/m1/s1.
What are the key properties of (1R,6S,7R)-7-tert-butyl-8-oxobicyclo[4.2.0]oct-4-ene-7-carbonitrile?
(1R,6S,7R)-7-tert-butyl-8-oxobicyclo[4.2.0]oct-4-ene-7-carbonitrile has a molecular weight of 203.28 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R)-7-tert-butyl-8-oxobicyclo[4.2.0]oct-4-ene-7-carbonitrile is sourced from PubChem (CID 102483180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).