(2S,6R,7R)-2,6-dibromo-9,11-dimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone

C9H8Br2N4O4 — CID 12697222

IUPAC(2S,6R,7R)-2,6-dibromo-9,11-dimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone
SMILESCN1C(=O)[C@H]2N(N(C)C1=O)[C@]1(Br)C(=O)NC(=O)[C@]21Br
InChIInChI=1S/C9H8Br2N4O4/c1-13-4(16)3-8(10)5(17)12-6(18)9(8,11)15(3)14(2)7(13)19/h3H,1-2H3,(H,12,17,18)/t3-,8-,9-/m1/s1
InChIKeyXJGAPHQEUCGRST-NUXHKYFFSA-N
MW396.00 g/mol
LogP-1.01
Rot. Bonds

About (2S,6R,7R)-2,6-dibromo-9,11-dimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone

(2S,6R,7R)-2,6-dibromo-9,11-dimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone (PubChem CID 12697222) has the molecular formula C9H8Br2N4O4 and a molecular weight of 396.00 g/mol. Its IUPAC name is (2S,6R,7R)-2,6-dibromo-9,11-dimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone.

Molecular Properties

Compound Name(2S,6R,7R)-2,6-dibromo-9,11-dimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone
PubChem CID12697222
Molecular FormulaC9H8Br2N4O4
Molecular Weight396.00 g/mol
Exact Mass393.89
IUPAC Name(2S,6R,7R)-2,6-dibromo-9,11-dimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone
SMILESCN1C(=O)[C@H]2N(N(C)C1=O)[C@]1(Br)C(=O)NC(=O)[C@]21Br
InChIInChI=1S/C9H8Br2N4O4/c1-13-4(16)3-8(10)5(17)12-6(18)9(8,11)15(3)14(2)7(13)19/h3H,1-2H3,(H,12,17,18)/t3-,8-,9-/m1/s1
InChIKeyXJGAPHQEUCGRST-NUXHKYFFSA-N
XLogP-1.01
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.00
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,7R)-2,6-dibromo-9,11-dimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone?
The IUPAC name of (2S,6R,7R)-2,6-dibromo-9,11-dimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone (CID 12697222) is (2S,6R,7R)-2,6-dibromo-9,11-dimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone.
What is the SMILES notation for (2S,6R,7R)-2,6-dibromo-9,11-dimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone?
The canonical SMILES for (2S,6R,7R)-2,6-dibromo-9,11-dimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone is CN1C(=O)[C@H]2N(N(C)C1=O)[C@]1(Br)C(=O)NC(=O)[C@]21Br.
What is the InChIKey of (2S,6R,7R)-2,6-dibromo-9,11-dimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone?
The InChIKey is XJGAPHQEUCGRST-NUXHKYFFSA-N. The full InChI is InChI=1S/C9H8Br2N4O4/c1-13-4(16)3-8(10)5(17)12-6(18)9(8,11)15(3)14(2)7(13)19/h3H,1-2H3,(H,12,17,18)/t3-,8-,9-/m1/s1.
What are the key properties of (2S,6R,7R)-2,6-dibromo-9,11-dimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone?
(2S,6R,7R)-2,6-dibromo-9,11-dimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone has a molecular weight of 396.00 g/mol, XLogP of -1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R)-2,6-dibromo-9,11-dimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone is sourced from PubChem (CID 12697222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).