2-[(1-benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid

C17H12Cl3N3O5 — CID 54751135

IUPAC2-[(1-benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(Cl)c(Cl)c(Cl)n2n(Cc2ccccc2)c1=O
InChIInChI=1S/C17H12Cl3N3O5/c18-11-12(19)15(20)23-13(11)14(26)10(16(27)21-6-9(24)25)17(28)22(23)7-8-4-2-1-3-5-8/h1-5,26H,6-7H2,(H,21,27)(H,24,25)
InChIKeyXZDZQPBDFBYQGR-UHFFFAOYSA-N
MW444.66 g/mol
LogP2.63
Rot. Bonds5

About 2-[(1-benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid

2-[(1-benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid (PubChem CID 54751135) has the molecular formula C17H12Cl3N3O5 and a molecular weight of 444.66 g/mol. Its IUPAC name is 2-[(1-benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid
PubChem CID54751135
Molecular FormulaC17H12Cl3N3O5
Molecular Weight444.66 g/mol
Exact Mass442.98
IUPAC Name2-[(1-benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(Cl)c(Cl)c(Cl)n2n(Cc2ccccc2)c1=O
InChIInChI=1S/C17H12Cl3N3O5/c18-11-12(19)15(20)23-13(11)14(26)10(16(27)21-6-9(24)25)17(28)22(23)7-8-4-2-1-3-5-8/h1-5,26H,6-7H2,(H,21,27)(H,24,25)
InChIKeyXZDZQPBDFBYQGR-UHFFFAOYSA-N
XLogP2.63
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.66
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(1-benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1-benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid (CID 54751135) is 2-[(1-benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1-benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(Cl)c(Cl)c(Cl)n2n(Cc2ccccc2)c1=O.
What is the InChIKey of 2-[(1-benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid?
The InChIKey is XZDZQPBDFBYQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3N3O5/c18-11-12(19)15(20)23-13(11)14(26)10(16(27)21-6-9(24)25)17(28)22(23)7-8-4-2-1-3-5-8/h1-5,26H,6-7H2,(H,21,27)(H,24,25).
What are the key properties of 2-[(1-benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid?
2-[(1-benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid has a molecular weight of 444.66 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-5,6,7-trichloro-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 54751135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).