(1S,7S,8R,9S,10R,11R)-9,10-dibromo-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione

C11H11Br2N3O2 — CID 98156592

IUPAC(1S,7S,8R,9S,10R,11R)-9,10-dibromo-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1C=C[C@H]2[C@@H]2[C@H](Br)[C@H](Br)[C@H]21
InChIInChI=1S/C11H11Br2N3O2/c1-14-10(17)15-4-2-3-5(16(15)11(14)18)7-6(4)8(12)9(7)13/h2-9H,1H3/t4-,5-,6-,7-,8-,9+/m0/s1
InChIKeyOCZZABDVLFESSM-MPZDYKMXSA-N
MW377.04 g/mol
LogP0.79
Rot. Bonds

About (1S,7S,8R,9S,10R,11R)-9,10-dibromo-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione

(1S,7S,8R,9S,10R,11R)-9,10-dibromo-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione (PubChem CID 98156592) has the molecular formula C11H11Br2N3O2 and a molecular weight of 377.04 g/mol. Its IUPAC name is (1S,7S,8R,9S,10R,11R)-9,10-dibromo-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione.

Molecular Properties

Compound Name(1S,7S,8R,9S,10R,11R)-9,10-dibromo-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
PubChem CID98156592
Molecular FormulaC11H11Br2N3O2
Molecular Weight377.04 g/mol
Exact Mass374.92
IUPAC Name(1S,7S,8R,9S,10R,11R)-9,10-dibromo-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1C=C[C@H]2[C@@H]2[C@H](Br)[C@H](Br)[C@H]21
InChIInChI=1S/C11H11Br2N3O2/c1-14-10(17)15-4-2-3-5(16(15)11(14)18)7-6(4)8(12)9(7)13/h2-9H,1H3/t4-,5-,6-,7-,8-,9+/m0/s1
InChIKeyOCZZABDVLFESSM-MPZDYKMXSA-N
XLogP0.79
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.04
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,8R,9S,10R,11R)-9,10-dibromo-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The IUPAC name of (1S,7S,8R,9S,10R,11R)-9,10-dibromo-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione (CID 98156592) is (1S,7S,8R,9S,10R,11R)-9,10-dibromo-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione.
What is the SMILES notation for (1S,7S,8R,9S,10R,11R)-9,10-dibromo-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The canonical SMILES for (1S,7S,8R,9S,10R,11R)-9,10-dibromo-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione is Cn1c(=O)n2n(c1=O)[C@H]1C=C[C@H]2[C@@H]2[C@H](Br)[C@H](Br)[C@H]21.
What is the InChIKey of (1S,7S,8R,9S,10R,11R)-9,10-dibromo-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The InChIKey is OCZZABDVLFESSM-MPZDYKMXSA-N. The full InChI is InChI=1S/C11H11Br2N3O2/c1-14-10(17)15-4-2-3-5(16(15)11(14)18)7-6(4)8(12)9(7)13/h2-9H,1H3/t4-,5-,6-,7-,8-,9+/m0/s1.
What are the key properties of (1S,7S,8R,9S,10R,11R)-9,10-dibromo-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
(1S,7S,8R,9S,10R,11R)-9,10-dibromo-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione has a molecular weight of 377.04 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,8R,9S,10R,11R)-9,10-dibromo-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione is sourced from PubChem (CID 98156592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).