5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one

C13H17NO — CID 121431618

IUPAC5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC=C1C2C3C=CC(C3)C2C(=O)N1C(C)C
InChIInChI=1S/C13H17NO/c1-7(2)14-8(3)11-9-4-5-10(6-9)12(11)13(14)15/h4-5,7,9-12H,3,6H2,1-2H3
InChIKeyAKJREPFVFHLDHX-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.19
Rot. Bonds1

About 5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one

5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 121431618) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID121431618
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC=C1C2C3C=CC(C3)C2C(=O)N1C(C)C
InChIInChI=1S/C13H17NO/c1-7(2)14-8(3)11-9-4-5-10(6-9)12(11)13(14)15/h4-5,7,9-12H,3,6H2,1-2H3
InChIKeyAKJREPFVFHLDHX-UHFFFAOYSA-N
XLogP2.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 67741005
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile
CID 62094621
(2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3,3-dimethylbutanoic acid
CID 132581960
4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 114202189
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
CID 6544778
4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 141463004
(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

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of 5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 121431618) is 5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for 5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for 5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one is C=C1C2C3C=CC(C3)C2C(=O)N1C(C)C.
What is the InChIKey of 5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is AKJREPFVFHLDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-7(2)14-8(3)11-9-4-5-10(6-9)12(11)13(14)15/h4-5,7,9-12H,3,6H2,1-2H3.
What are the key properties of 5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one?
5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 203.28 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 121431618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).