methyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate

C9H7ClN2O3 — CID 123579163

IUPACmethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCOC(=O)c1c[nH]n2cc(Cl)cc2c1=O
InChIInChI=1S/C9H7ClN2O3/c1-15-9(14)6-3-11-12-4-5(10)2-7(12)8(6)13/h2-4,11H,1H3
InChIKeyKFLIEOXMTYOUHB-UHFFFAOYSA-N
MW226.62 g/mol
LogP1.07
Rot. Bonds1

About methyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate

methyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 123579163) has the molecular formula C9H7ClN2O3 and a molecular weight of 226.62 g/mol. Its IUPAC name is methyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID123579163
Molecular FormulaC9H7ClN2O3
Molecular Weight226.62 g/mol
Exact Mass226.01
IUPAC Namemethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCOC(=O)c1c[nH]n2cc(Cl)cc2c1=O
InChIInChI=1S/C9H7ClN2O3/c1-15-9(14)6-3-11-12-4-5(10)2-7(12)8(6)13/h2-4,11H,1H3
InChIKeyKFLIEOXMTYOUHB-UHFFFAOYSA-N
XLogP1.07
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate (CID 123579163) is methyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate is COC(=O)c1c[nH]n2cc(Cl)cc2c1=O.
What is the InChIKey of methyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is KFLIEOXMTYOUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O3/c1-15-9(14)6-3-11-12-4-5(10)2-7(12)8(6)13/h2-4,11H,1H3.
What are the key properties of methyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
methyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 226.62 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 123579163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).