ethyl 6-bromo-5-methyl-2,4-dioxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate

C11H11BrN2O4 — CID 178114565

IUPACethyl 6-bromo-5-methyl-2,4-dioxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)C1C(=O)Nn2cc(Br)c(C)c2C1=O
InChIInChI=1S/C11H11BrN2O4/c1-3-18-11(17)7-9(15)8-5(2)6(12)4-14(8)13-10(7)16/h4,7H,3H2,1-2H3,(H,13,16)
InChIKeyMDDBGOAUOHHXJN-UHFFFAOYSA-N
MW315.12 g/mol
LogP1.00
Rot. Bonds2

About ethyl 6-bromo-5-methyl-2,4-dioxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate

ethyl 6-bromo-5-methyl-2,4-dioxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 178114565) has the molecular formula C11H11BrN2O4 and a molecular weight of 315.12 g/mol. Its IUPAC name is ethyl 6-bromo-5-methyl-2,4-dioxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-methyl-2,4-dioxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID178114565
Molecular FormulaC11H11BrN2O4
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Nameethyl 6-bromo-5-methyl-2,4-dioxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)C1C(=O)Nn2cc(Br)c(C)c2C1=O
InChIInChI=1S/C11H11BrN2O4/c1-3-18-11(17)7-9(15)8-5(2)6(12)4-14(8)13-10(7)16/h4,7H,3H2,1-2H3,(H,13,16)
InChIKeyMDDBGOAUOHHXJN-UHFFFAOYSA-N
XLogP1.00
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 6-bromo-5-methyl-2,4-dioxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 5,6-dimethyl-2,4-dioxo-1H-pyridine-3-carboxylate
CID 76851838
ethyl 2-bromo-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 138112799
ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate
CID 19736600
ethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate
CID 135039952
ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
CID 155908158
ethyl N-(5-bromo-1,4-dimethyl-2-oxo-3-pyridinyl)carbamate
CID 139371054
ethyl 3,5-dioxo-2-phenyl-1,2,6-thiadiazinane-4-carboxylate
CID 57318188
ethyl 5-fluoro-1,6-dimethyl-2,4-dioxopyridine-3-carboxylate
CID 91567875
ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7562218
ethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate
CID 154637444
ethyl 8-methoxy-2,4-dioxo-1-azaspiro[4.5]decane-3-carboxylate
CID 123163602
ethyl 5-hydroxy-4,6-dioxo-2,3-dihydro-1H-pyrido[1,2-b]pyridazine-3-carboxylate
CID 175822501

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-methyl-2,4-dioxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-methyl-2,4-dioxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate (CID 178114565) is ethyl 6-bromo-5-methyl-2,4-dioxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-methyl-2,4-dioxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-methyl-2,4-dioxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)C1C(=O)Nn2cc(Br)c(C)c2C1=O.
What is the InChIKey of ethyl 6-bromo-5-methyl-2,4-dioxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is MDDBGOAUOHHXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O4/c1-3-18-11(17)7-9(15)8-5(2)6(12)4-14(8)13-10(7)16/h4,7H,3H2,1-2H3,(H,13,16).
What are the key properties of ethyl 6-bromo-5-methyl-2,4-dioxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
ethyl 6-bromo-5-methyl-2,4-dioxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 315.12 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-methyl-2,4-dioxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 178114565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).