10-butan-2-ylidene-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C20H21NO2 — CID 3996852

IUPAC10-butan-2-ylidene-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCC(C)=C1C2C=CC1C1C(=O)N(c3cccc(C)c3)C(=O)C21
InChIInChI=1S/C20H21NO2/c1-4-12(3)16-14-8-9-15(16)18-17(14)19(22)21(20(18)23)13-7-5-6-11(2)10-13/h5-10,14-15,17-18H,4H2,1-3H3
InChIKeyFALPUMCDYYWGRW-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.64
Rot. Bonds2

About 10-butan-2-ylidene-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

10-butan-2-ylidene-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3996852) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 10-butan-2-ylidene-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name10-butan-2-ylidene-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3996852
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name10-butan-2-ylidene-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCC(C)=C1C2C=CC1C1C(=O)N(c3cccc(C)c3)C(=O)C21
InChIInChI=1S/C20H21NO2/c1-4-12(3)16-14-8-9-15(16)18-17(14)19(22)21(20(18)23)13-7-5-6-11(2)10-13/h5-10,14-15,17-18H,4H2,1-3H3
InChIKeyFALPUMCDYYWGRW-UHFFFAOYSA-N
XLogP3.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.64
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 10-butan-2-ylidene-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 10-butan-2-ylidene-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3996852) is 10-butan-2-ylidene-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 10-butan-2-ylidene-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 10-butan-2-ylidene-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCC(C)=C1C2C=CC1C1C(=O)N(c3cccc(C)c3)C(=O)C21.
What is the InChIKey of 10-butan-2-ylidene-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is FALPUMCDYYWGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-4-12(3)16-14-8-9-15(16)18-17(14)19(22)21(20(18)23)13-7-5-6-11(2)10-13/h5-10,14-15,17-18H,4H2,1-3H3.
What are the key properties of 10-butan-2-ylidene-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
10-butan-2-ylidene-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 307.39 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butan-2-ylidene-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3996852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).