ethyl 7-bromo-3-cyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate

C11H8BrN3O3 — CID 69326980

IUPACethyl 7-bromo-3-cyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cc2c(=O)c(C#N)c[nH]n2c1Br
InChIInChI=1S/C11H8BrN3O3/c1-2-18-11(17)7-3-8-9(16)6(4-13)5-14-15(8)10(7)12/h3,5,14H,2H2,1H3
InChIKeyPCLPZAFFFJFEHQ-UHFFFAOYSA-N
MW310.11 g/mol
LogP1.44
Rot. Bonds2

About ethyl 7-bromo-3-cyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 7-bromo-3-cyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 69326980) has the molecular formula C11H8BrN3O3 and a molecular weight of 310.11 g/mol. Its IUPAC name is ethyl 7-bromo-3-cyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-3-cyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID69326980
Molecular FormulaC11H8BrN3O3
Molecular Weight310.11 g/mol
Exact Mass308.97
IUPAC Nameethyl 7-bromo-3-cyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cc2c(=O)c(C#N)c[nH]n2c1Br
InChIInChI=1S/C11H8BrN3O3/c1-2-18-11(17)7-3-8-9(16)6(4-13)5-14-15(8)10(7)12/h3,5,14H,2H2,1H3
InChIKeyPCLPZAFFFJFEHQ-UHFFFAOYSA-N
XLogP1.44
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate
CID 134650598
ethyl 2-bromo-4-cyano-5-ethylbenzoate
CID 134650283
ethyl 5-bromo-4-(bromomethyl)-2-cyanobenzoate
CID 131469687
bis(carbon dioxide);ethyl 1-amino-4-ethylpyrrole-2-carboxylate;6-ethyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 176517091
ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate
CID 134650246
ethyl 4-cyano-2-ethyl-5-sulfanylbenzoate
CID 134614474
ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
CID 134633601
ethyl 5-bromo-3-cyano-2-formylbenzoate
CID 121227749
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696
ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate
CID 134643521
ethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 90417375
ethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 15549755

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-3-cyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 7-bromo-3-cyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 69326980) is ethyl 7-bromo-3-cyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 7-bromo-3-cyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 7-bromo-3-cyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cc2c(=O)c(C#N)c[nH]n2c1Br.
What is the InChIKey of ethyl 7-bromo-3-cyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is PCLPZAFFFJFEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O3/c1-2-18-11(17)7-3-8-9(16)6(4-13)5-14-15(8)10(7)12/h3,5,14H,2H2,1H3.
What are the key properties of ethyl 7-bromo-3-cyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 7-bromo-3-cyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 310.11 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-3-cyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 69326980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).