methyl 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetate

C14H13BrN2O4 — CID 10066635

IUPACmethyl 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetate
SMILESCOC(=O)CC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIInChI=1S/C14H13BrN2O4/c1-21-11(18)6-9-3-2-7-4-8(15)5-10-12(7)17(9)14(20)13(19)16-10/h4-5,9H,2-3,6H2,1H3,(H,16,19)
InChIKeyDJBJHCWNSQGQQA-UHFFFAOYSA-N
MW353.17 g/mol
LogP1.50
Rot. Bonds2

About methyl 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetate

methyl 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetate (PubChem CID 10066635) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is methyl 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetate
PubChem CID10066635
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Namemethyl 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetate
SMILESCOC(=O)CC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIInChI=1S/C14H13BrN2O4/c1-21-11(18)6-9-3-2-7-4-8(15)5-10-12(7)17(9)14(20)13(19)16-10/h4-5,9H,2-3,6H2,1H3,(H,16,19)
InChIKeyDJBJHCWNSQGQQA-UHFFFAOYSA-N
XLogP1.50
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetate?
The IUPAC name of methyl 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetate (CID 10066635) is methyl 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetate.
What is the SMILES notation for methyl 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetate?
The canonical SMILES for methyl 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetate is COC(=O)CC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23.
What is the InChIKey of methyl 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetate?
The InChIKey is DJBJHCWNSQGQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-21-11(18)6-9-3-2-7-4-8(15)5-10-12(7)17(9)14(20)13(19)16-10/h4-5,9H,2-3,6H2,1H3,(H,16,19).
What are the key properties of methyl 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetate?
methyl 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetate has a molecular weight of 353.17 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetate is sourced from PubChem (CID 10066635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).