(1R,9S)-11-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C11H13BrN2O — CID 46231134

IUPAC(1R,9S)-11-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@@H]2CN(Br)C1
InChIInChI=1S/C11H13BrN2O/c12-13-5-8-4-9(7-13)10-2-1-3-11(15)14(10)6-8/h1-3,8-9H,4-7H2/t8-,9-/m1/s1
InChIKeyUTBUAVFDYQHIGH-RKDXNWHRSA-N
MW269.14 g/mol
LogP1.58
Rot. Bonds

About (1R,9S)-11-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 46231134) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is (1R,9S)-11-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID46231134
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name(1R,9S)-11-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@@H]2CN(Br)C1
InChIInChI=1S/C11H13BrN2O/c12-13-5-8-4-9(7-13)10-2-1-3-11(15)14(10)6-8/h1-3,8-9H,4-7H2/t8-,9-/m1/s1
InChIKeyUTBUAVFDYQHIGH-RKDXNWHRSA-N
XLogP1.58
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 46231134) is (1R,9S)-11-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@@H]1C[C@@H]2CN(Br)C1.
What is the InChIKey of (1R,9S)-11-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is UTBUAVFDYQHIGH-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H13BrN2O/c12-13-5-8-4-9(7-13)10-2-1-3-11(15)14(10)6-8/h1-3,8-9H,4-7H2/t8-,9-/m1/s1.
What are the key properties of (1R,9S)-11-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 269.14 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 46231134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).