4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C14H17NO2 — CID 67741005

IUPAC4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=C(C)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C14H17NO2/c1-7(2)8(3)15-13(16)11-9-4-5-10(6-9)12(11)14(15)17/h4-5,8-12H,1,6H2,2-3H3
InChIKeyDDUJWADTSXIGIU-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.76
Rot. Bonds2

About 4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 67741005) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID67741005
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=C(C)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C14H17NO2/c1-7(2)8(3)15-13(16)11-9-4-5-10(6-9)12(11)14(15)17/h4-5,8-12H,1,6H2,2-3H3
InChIKeyDDUJWADTSXIGIU-UHFFFAOYSA-N
XLogP1.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 67741005) is 4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=C(C)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is DDUJWADTSXIGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-7(2)8(3)15-13(16)11-9-4-5-10(6-9)12(11)14(15)17/h4-5,8-12H,1,6H2,2-3H3.
What are the key properties of 4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 231.29 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 67741005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).