(1S,2R,6S,7R)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H12BrNO2 — CID 7065424

IUPAC(1S,2R,6S,7R)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(Br)cc1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C15H12BrNO2/c16-10-3-5-11(6-4-10)17-14(18)12-8-1-2-9(7-8)13(12)15(17)19/h1-6,8-9,12-13H,7H2/t8-,9+,12-,13+
InChIKeyDCASHLNTJZUDDR-KGOITJQVSA-N
MW318.17 g/mol
LogP2.76
Rot. Bonds1

About (1S,2R,6S,7R)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7R)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 7065424) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID7065424
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name(1S,2R,6S,7R)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(Br)cc1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C15H12BrNO2/c16-10-3-5-11(6-4-10)17-14(18)12-8-1-2-9(7-8)13(12)15(17)19/h1-6,8-9,12-13H,7H2/t8-,9+,12-,13+
InChIKeyDCASHLNTJZUDDR-KGOITJQVSA-N
XLogP2.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.76
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 (1S,2R,6S,7R)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 7065424) is (1S,2R,6S,7R)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Br)cc1)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,6S,7R)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is DCASHLNTJZUDDR-KGOITJQVSA-N. The full InChI is InChI=1S/C15H12BrNO2/c16-10-3-5-11(6-4-10)17-14(18)12-8-1-2-9(7-8)13(12)15(17)19/h1-6,8-9,12-13H,7H2/t8-,9+,12-,13+.
What are the key properties of (1S,2R,6S,7R)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7R)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 318.17 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 7065424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).