(1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

C11H9BrN2O — CID 99646032

IUPAC(1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESO=C1NN=C(c2ccc(Br)cc2)[C@H]2C[C@@H]12
InChIInChI=1S/C11H9BrN2O/c12-7-3-1-6(2-4-7)10-8-5-9(8)11(15)14-13-10/h1-4,8-9H,5H2,(H,14,15)/t8-,9+/m0/s1
InChIKeyLEKGSVBXCXKEQJ-DTWKUNHWSA-N
MW265.11 g/mol
LogP1.92
Rot. Bonds1

About (1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

(1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 99646032) has the molecular formula C11H9BrN2O and a molecular weight of 265.11 g/mol. Its IUPAC name is (1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name(1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
PubChem CID99646032
Molecular FormulaC11H9BrN2O
Molecular Weight265.11 g/mol
Exact Mass263.99
IUPAC Name(1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESO=C1NN=C(c2ccc(Br)cc2)[C@H]2C[C@@H]12
InChIInChI=1S/C11H9BrN2O/c12-7-3-1-6(2-4-7)10-8-5-9(8)11(15)14-13-10/h1-4,8-9H,5H2,(H,14,15)/t8-,9+/m0/s1
InChIKeyLEKGSVBXCXKEQJ-DTWKUNHWSA-N
XLogP1.92
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.11
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of (1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (CID 99646032) is (1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.
What is the SMILES notation for (1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for (1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is O=C1NN=C(c2ccc(Br)cc2)[C@H]2C[C@@H]12.
What is the InChIKey of (1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is LEKGSVBXCXKEQJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H9BrN2O/c12-7-3-1-6(2-4-7)10-8-5-9(8)11(15)14-13-10/h1-4,8-9H,5H2,(H,14,15)/t8-,9+/m0/s1.
What are the key properties of (1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
(1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 265.11 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 99646032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).