methyl 2-(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)acetate

C13H11BrN2O4 — CID 10404899

IUPACmethyl 2-(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)acetate
SMILESCOC(=O)CC1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIInChI=1S/C13H11BrN2O4/c1-20-10(17)5-8-3-6-2-7(14)4-9-11(6)16(8)13(19)12(18)15-9/h2,4,8H,3,5H2,1H3,(H,15,18)
InChIKeyQPARKJZKCKHUMT-UHFFFAOYSA-N
MW339.15 g/mol
LogP1.11
Rot. Bonds2

About methyl 2-(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)acetate

methyl 2-(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)acetate (PubChem CID 10404899) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is methyl 2-(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)acetate
PubChem CID10404899
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Namemethyl 2-(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)acetate
SMILESCOC(=O)CC1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIInChI=1S/C13H11BrN2O4/c1-20-10(17)5-8-3-6-2-7(14)4-9-11(6)16(8)13(19)12(18)15-9/h2,4,8H,3,5H2,1H3,(H,15,18)
InChIKeyQPARKJZKCKHUMT-UHFFFAOYSA-N
XLogP1.11
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)acetate?
The IUPAC name of methyl 2-(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)acetate (CID 10404899) is methyl 2-(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)acetate.
What is the SMILES notation for methyl 2-(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)acetate?
The canonical SMILES for methyl 2-(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)acetate is COC(=O)CC1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23.
What is the InChIKey of methyl 2-(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)acetate?
The InChIKey is QPARKJZKCKHUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c1-20-10(17)5-8-3-6-2-7(14)4-9-11(6)16(8)13(19)12(18)15-9/h2,4,8H,3,5H2,1H3,(H,15,18).
What are the key properties of methyl 2-(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)acetate?
methyl 2-(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)acetate has a molecular weight of 339.15 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)acetate is sourced from PubChem (CID 10404899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).