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

C19H18BrNO2 — CID 3357502

IUPAC4-(4-bromophenyl)-10-butan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCC(C)=C1C2C=CC1C1C(=O)N(c3ccc(Br)cc3)C(=O)C21
InChIInChI=1S/C19H18BrNO2/c1-3-10(2)15-13-8-9-14(15)17-16(13)18(22)21(19(17)23)12-6-4-11(20)5-7-12/h4-9,13-14,16-17H,3H2,1-2H3
InChIKeyLOXAVPGXXWVKKH-UHFFFAOYSA-N
MW372.26 g/mol
LogP4.10
Rot. Bonds2

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

4-(4-bromophenyl)-10-butan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3357502) has the molecular formula C19H18BrNO2 and a molecular weight of 372.26 g/mol. Its IUPAC name is 4-(4-bromophenyl)-10-butan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(4-bromophenyl)-10-butan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3357502
Molecular FormulaC19H18BrNO2
Molecular Weight372.26 g/mol
Exact Mass371.05
IUPAC Name4-(4-bromophenyl)-10-butan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCC(C)=C1C2C=CC1C1C(=O)N(c3ccc(Br)cc3)C(=O)C21
InChIInChI=1S/C19H18BrNO2/c1-3-10(2)15-13-8-9-14(15)17-16(13)18(22)21(19(17)23)12-6-4-11(20)5-7-12/h4-9,13-14,16-17H,3H2,1-2H3
InChIKeyLOXAVPGXXWVKKH-UHFFFAOYSA-N
XLogP4.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 54.10
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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Related Compounds

(1R,2R,6R,7S)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11901215
(1R,2R,6R,7R)-10-butan-2-ylidene-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98140369
(1R,2R,6R,7S)-10-butan-2-ylidene-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11900572
10-butan-2-ylidene-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3996852
(1R,2S,6R,7R)-4-(4-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7118394
(1R,2R,6S,7S)-4-(3-bromo-4-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1009872
(1S,2R,6S,7S)-4-phenyl-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378154
(1S,2S,3R,7S,8S,9R,10S,14R)-5,12-bis(4-bromophenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124784835
(1S,2S,6S,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378582
methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98205380
(1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378591
(1R,2S,6S,7S)-4-(3,4-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541696

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-10-butan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(4-bromophenyl)-10-butan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3357502) is 4-(4-bromophenyl)-10-butan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(4-bromophenyl)-10-butan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(4-bromophenyl)-10-butan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCC(C)=C1C2C=CC1C1C(=O)N(c3ccc(Br)cc3)C(=O)C21.
What is the InChIKey of 4-(4-bromophenyl)-10-butan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LOXAVPGXXWVKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO2/c1-3-10(2)15-13-8-9-14(15)17-16(13)18(22)21(19(17)23)12-6-4-11(20)5-7-12/h4-9,13-14,16-17H,3H2,1-2H3.
What are the key properties of 4-(4-bromophenyl)-10-butan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(4-bromophenyl)-10-butan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 372.26 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-10-butan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3357502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).