methyl 6-chloro-2-[hydroxy(pyridin-3-yl)methyl]-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate

C15H12ClN3O4 — CID 90969885

IUPACmethyl 6-chloro-2-[hydroxy(pyridin-3-yl)methyl]-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCOC(=O)c1c(C(O)c2cccnc2)[nH]n2cc(Cl)cc2c1=O
InChIInChI=1S/C15H12ClN3O4/c1-23-15(22)11-12(13(20)8-3-2-4-17-6-8)18-19-7-9(16)5-10(19)14(11)21/h2-7,13,18,20H,1H3
InChIKeyBINHAJMLEWTILX-UHFFFAOYSA-N
MW333.73 g/mol
LogP1.54
Rot. Bonds3

About methyl 6-chloro-2-[hydroxy(pyridin-3-yl)methyl]-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate

methyl 6-chloro-2-[hydroxy(pyridin-3-yl)methyl]-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 90969885) has the molecular formula C15H12ClN3O4 and a molecular weight of 333.73 g/mol. Its IUPAC name is methyl 6-chloro-2-[hydroxy(pyridin-3-yl)methyl]-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-[hydroxy(pyridin-3-yl)methyl]-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID90969885
Molecular FormulaC15H12ClN3O4
Molecular Weight333.73 g/mol
Exact Mass333.05
IUPAC Namemethyl 6-chloro-2-[hydroxy(pyridin-3-yl)methyl]-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCOC(=O)c1c(C(O)c2cccnc2)[nH]n2cc(Cl)cc2c1=O
InChIInChI=1S/C15H12ClN3O4/c1-23-15(22)11-12(13(20)8-3-2-4-17-6-8)18-19-7-9(16)5-10(19)14(11)21/h2-7,13,18,20H,1H3
InChIKeyBINHAJMLEWTILX-UHFFFAOYSA-N
XLogP1.54
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-[hydroxy(pyridin-3-yl)methyl]-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-chloro-2-[hydroxy(pyridin-3-yl)methyl]-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate (CID 90969885) is methyl 6-chloro-2-[hydroxy(pyridin-3-yl)methyl]-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-[hydroxy(pyridin-3-yl)methyl]-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-2-[hydroxy(pyridin-3-yl)methyl]-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate is COC(=O)c1c(C(O)c2cccnc2)[nH]n2cc(Cl)cc2c1=O.
What is the InChIKey of methyl 6-chloro-2-[hydroxy(pyridin-3-yl)methyl]-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is BINHAJMLEWTILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O4/c1-23-15(22)11-12(13(20)8-3-2-4-17-6-8)18-19-7-9(16)5-10(19)14(11)21/h2-7,13,18,20H,1H3.
What are the key properties of methyl 6-chloro-2-[hydroxy(pyridin-3-yl)methyl]-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
methyl 6-chloro-2-[hydroxy(pyridin-3-yl)methyl]-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 333.73 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-[hydroxy(pyridin-3-yl)methyl]-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 90969885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).