6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate

C18H14Cl2N4O6 — CID 158839354

IUPAC6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2cc(Cl)cc2c1=O.O=C(O)c1c[nH]n2cc(Cl)cc2c1=O
InChIInChI=1S/C10H9ClN2O3.C8H5ClN2O3/c1-2-16-10(15)7-4-12-13-5-6(11)3-8(13)9(7)14;9-4-1-6-7(12)5(8(13)14)2-10-11(6)3-4/h3-5,12H,2H2,1H3;1-3,10H,(H,13,14)
InChIKeyNFPCIOYACUTKQW-UHFFFAOYSA-N
MW453.24 g/mol
LogP2.44
Rot. Bonds3

About 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate

6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 158839354) has the molecular formula C18H14Cl2N4O6 and a molecular weight of 453.24 g/mol. Its IUPAC name is 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Name6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID158839354
Molecular FormulaC18H14Cl2N4O6
Molecular Weight453.24 g/mol
Exact Mass452.03
IUPAC Name6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2cc(Cl)cc2c1=O.O=C(O)c1c[nH]n2cc(Cl)cc2c1=O
InChIInChI=1S/C10H9ClN2O3.C8H5ClN2O3/c1-2-16-10(15)7-4-12-13-5-6(11)3-8(13)9(7)14;9-4-1-6-7(12)5(8(13)14)2-10-11(6)3-4/h3-5,12H,2H2,1H3;1-3,10H,(H,13,14)
InChIKeyNFPCIOYACUTKQW-UHFFFAOYSA-N
XLogP2.44
TPSA138.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.24
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 6-fluoro-4-hydroxypyrrolo[1,2-b]pyridazine-3-carboxylate
CID 68291620
Ethyl 4-oxo-1,4-dihydropyrrolo[1,2-B]pyridazine-3-carboxylate
CID 10104421
6-Chloro-4-hydroxypyrrolo[1,2-b]pyridazine-3-carboxylic acid
CID 68291102
Ethyl 6-chloro-4-hydroxypyrrolo[1,2-b]pyridazine-3-carboxylate
CID 68292572
methyl 6-chloro-2-[hydroxy(pyridin-3-yl)methyl]-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 90969885
methyl 6-chloro-2-[hydroxy(pyridin-2-yl)methyl]-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 90992798
ethane;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 123335200
methyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 123579163
ethyl 6-methyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 156887147
ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;1H-pyrrolo[1,2-b]pyridazin-4-one
CID 159083206
ethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid
CID 159437153
6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4,6-dichloropyrrolo[1,2-b]pyridazine-3-carboxamide
CID 160589846

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate (CID 158839354) is 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1c[nH]n2cc(Cl)cc2c1=O.O=C(O)c1c[nH]n2cc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is NFPCIOYACUTKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O3.C8H5ClN2O3/c1-2-16-10(15)7-4-12-13-5-6(11)3-8(13)9(7)14;9-4-1-6-7(12)5(8(13)14)2-10-11(6)3-4/h3-5,12H,2H2,1H3;1-3,10H,(H,13,14).
What are the key properties of 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 453.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 158839354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).