4-anilino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H14N2O2 — CID 2831237

IUPAC4-anilino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1Nc1ccccc1
InChIInChI=1S/C15H14N2O2/c18-14-12-9-6-7-10(8-9)13(12)15(19)17(14)16-11-4-2-1-3-5-11/h1-7,9-10,12-13,16H,8H2
InChIKeyBLSSHYGXVMUFOK-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.82
Rot. Bonds2

About 4-anilino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-anilino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2831237) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-anilino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-anilino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2831237
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name4-anilino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1Nc1ccccc1
InChIInChI=1S/C15H14N2O2/c18-14-12-9-6-7-10(8-9)13(12)15(19)17(14)16-11-4-2-1-3-5-11/h1-7,9-10,12-13,16H,8H2
InChIKeyBLSSHYGXVMUFOK-UHFFFAOYSA-N
XLogP1.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Stk246934
CID 300678
3a,4,7,7a-Tetrahydro-2-(phenylamino)-1H-isoindole-1,3(2H)-dione
CID 43555
2-[(2,4,6-trichlorophenyl)amino]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 3118515
2-Azaspiro[4.4]nonane-1,3-dione, 2-(phenylamino)-
CID 11368541
2-Anilino-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 25014798
(1R,2R,6S,7S)-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 739400
2-Anilino-2-azaspiro[4.5]decane-1,3-dione
CID 297104
(2S,6R)-4-[3-(trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 59164719
(6S,7S)-4-[3-(trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione
CID 69608228
4-[3-(Trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 69608229
4-[3-(Trifluoromethyl)anilino]-4-azatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione
CID 77684790
(1S,2R,6S,7R)-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7064924

Frequently Asked Questions

What is the IUPAC name of 4-anilino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-anilino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2831237) is 4-anilino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-anilino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-anilino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1Nc1ccccc1.
What is the InChIKey of 4-anilino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is BLSSHYGXVMUFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c18-14-12-9-6-7-10(8-9)13(12)15(19)17(14)16-11-4-2-1-3-5-11/h1-7,9-10,12-13,16H,8H2.
What are the key properties of 4-anilino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-anilino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 254.29 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2831237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).