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

C10H10Br2N4O4 — CID 98520729

IUPAC(2R,6R,7R)-2,6-dibromo-4,9,11-trimethyl-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)N(C)C(=O)[C@]21Br
InChIInChI=1S/C10H10Br2N4O4/c1-13-5(17)4-9(11)6(18)14(2)7(19)10(9,12)16(4)15(3)8(13)20/h4H,1-3H3/t4-,9-,10+/m1/s1
InChIKeyIKZDDRZLKYRSER-VYVQAJAWSA-N
MW410.02 g/mol
LogP-0.67
Rot. Bonds

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

(2R,6R,7R)-2,6-dibromo-4,9,11-trimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone (PubChem CID 98520729) has the molecular formula C10H10Br2N4O4 and a molecular weight of 410.02 g/mol. Its IUPAC name is (2R,6R,7R)-2,6-dibromo-4,9,11-trimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone.

Molecular Properties

Compound Name(2R,6R,7R)-2,6-dibromo-4,9,11-trimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone
PubChem CID98520729
Molecular FormulaC10H10Br2N4O4
Molecular Weight410.02 g/mol
Exact Mass407.91
IUPAC Name(2R,6R,7R)-2,6-dibromo-4,9,11-trimethyl-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)N(C)C(=O)[C@]21Br
InChIInChI=1S/C10H10Br2N4O4/c1-13-5(17)4-9(11)6(18)14(2)7(19)10(9,12)16(4)15(3)8(13)20/h4H,1-3H3/t4-,9-,10+/m1/s1
InChIKeyIKZDDRZLKYRSER-VYVQAJAWSA-N
XLogP-0.67
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.02
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
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'}

Analyze (2R,6R,7R)-2,6-dibromo-4,9,11-trimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone with MolForge

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Related Compounds

CID 342064
CID 342064
CID 12697221
CID 12697221
CID 458024
CID 458024
CID 342063
CID 342063
CID 12697222
CID 12697222
CID 4983521
CID 4983521
CID 92524459
CID 92524459
CID 98520730
CID 98520730

Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R)-2,6-dibromo-4,9,11-trimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone?
The IUPAC name of (2R,6R,7R)-2,6-dibromo-4,9,11-trimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone (CID 98520729) is (2R,6R,7R)-2,6-dibromo-4,9,11-trimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone.
What is the SMILES notation for (2R,6R,7R)-2,6-dibromo-4,9,11-trimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone?
The canonical SMILES for (2R,6R,7R)-2,6-dibromo-4,9,11-trimethyl-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)N(C)C(=O)[C@]21Br.
What is the InChIKey of (2R,6R,7R)-2,6-dibromo-4,9,11-trimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone?
The InChIKey is IKZDDRZLKYRSER-VYVQAJAWSA-N. The full InChI is InChI=1S/C10H10Br2N4O4/c1-13-5(17)4-9(11)6(18)14(2)7(19)10(9,12)16(4)15(3)8(13)20/h4H,1-3H3/t4-,9-,10+/m1/s1.
What are the key properties of (2R,6R,7R)-2,6-dibromo-4,9,11-trimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone?
(2R,6R,7R)-2,6-dibromo-4,9,11-trimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone has a molecular weight of 410.02 g/mol, XLogP of -0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7R)-2,6-dibromo-4,9,11-trimethyl-1,4,9,11-tetrazatricyclo[5.4.0.02,6]undecane-3,5,8,10-tetrone is sourced from PubChem (CID 98520729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).