dimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate

C18H13ClN2O5 — CID 3462018

IUPACdimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2cccnn2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2O5/c1-25-17(23)13-12-4-3-9-20-21(12)15(14(13)18(24)26-2)16(22)10-5-7-11(19)8-6-10/h3-9H,1-2H3
InChIKeyONBWZBDDTSUSMG-UHFFFAOYSA-N
MW372.76 g/mol
LogP2.79
Rot. Bonds4

About dimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate

dimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (PubChem CID 3462018) has the molecular formula C18H13ClN2O5 and a molecular weight of 372.76 g/mol. Its IUPAC name is dimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
PubChem CID3462018
Molecular FormulaC18H13ClN2O5
Molecular Weight372.76 g/mol
Exact Mass372.05
IUPAC Namedimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2cccnn2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2O5/c1-25-17(23)13-12-4-3-9-20-21(12)15(14(13)18(24)26-2)16(22)10-5-7-11(19)8-6-10/h3-9H,1-2H3
InChIKeyONBWZBDDTSUSMG-UHFFFAOYSA-N
XLogP2.79
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The IUPAC name of dimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (CID 3462018) is dimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The canonical SMILES for dimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is COC(=O)c1c(C(=O)OC)c2cccnn2c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of dimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The InChIKey is ONBWZBDDTSUSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O5/c1-25-17(23)13-12-4-3-9-20-21(12)15(14(13)18(24)26-2)16(22)10-5-7-11(19)8-6-10/h3-9H,1-2H3.
What are the key properties of dimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
dimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate has a molecular weight of 372.76 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is sourced from PubChem (CID 3462018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).