1-benzyl-5,6,7-trichloro-4-hydroxypyrrolo[1,2-b]pyridazin-2-one

C14H9Cl3N2O2 — CID 141267459

IUPAC1-benzyl-5,6,7-trichloro-4-hydroxypyrrolo[1,2-b]pyridazin-2-one
SMILESO=c1cc(O)c2c(Cl)c(Cl)c(Cl)n2n1Cc1ccccc1
InChIInChI=1S/C14H9Cl3N2O2/c15-11-12(16)14(17)19-13(11)9(20)6-10(21)18(19)7-8-4-2-1-3-5-8/h1-6,20H,7H2
InChIKeyJIOXMVXPFCWBHF-UHFFFAOYSA-N
MW343.60 g/mol
LogP3.82
Rot. Bonds2

About 1-benzyl-5,6,7-trichloro-4-hydroxypyrrolo[1,2-b]pyridazin-2-one

1-benzyl-5,6,7-trichloro-4-hydroxypyrrolo[1,2-b]pyridazin-2-one (PubChem CID 141267459) has the molecular formula C14H9Cl3N2O2 and a molecular weight of 343.60 g/mol. Its IUPAC name is 1-benzyl-5,6,7-trichloro-4-hydroxypyrrolo[1,2-b]pyridazin-2-one.

Molecular Properties

Compound Name1-benzyl-5,6,7-trichloro-4-hydroxypyrrolo[1,2-b]pyridazin-2-one
PubChem CID141267459
Molecular FormulaC14H9Cl3N2O2
Molecular Weight343.60 g/mol
Exact Mass341.97
IUPAC Name1-benzyl-5,6,7-trichloro-4-hydroxypyrrolo[1,2-b]pyridazin-2-one
SMILESO=c1cc(O)c2c(Cl)c(Cl)c(Cl)n2n1Cc1ccccc1
InChIInChI=1S/C14H9Cl3N2O2/c15-11-12(16)14(17)19-13(11)9(20)6-10(21)18(19)7-8-4-2-1-3-5-8/h1-6,20H,7H2
InChIKeyJIOXMVXPFCWBHF-UHFFFAOYSA-N
XLogP3.82
TPSA46.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.60
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5,6,7-trichloro-4-hydroxypyrrolo[1,2-b]pyridazin-2-one?
The IUPAC name of 1-benzyl-5,6,7-trichloro-4-hydroxypyrrolo[1,2-b]pyridazin-2-one (CID 141267459) is 1-benzyl-5,6,7-trichloro-4-hydroxypyrrolo[1,2-b]pyridazin-2-one.
What is the SMILES notation for 1-benzyl-5,6,7-trichloro-4-hydroxypyrrolo[1,2-b]pyridazin-2-one?
The canonical SMILES for 1-benzyl-5,6,7-trichloro-4-hydroxypyrrolo[1,2-b]pyridazin-2-one is O=c1cc(O)c2c(Cl)c(Cl)c(Cl)n2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5,6,7-trichloro-4-hydroxypyrrolo[1,2-b]pyridazin-2-one?
The InChIKey is JIOXMVXPFCWBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N2O2/c15-11-12(16)14(17)19-13(11)9(20)6-10(21)18(19)7-8-4-2-1-3-5-8/h1-6,20H,7H2.
What are the key properties of 1-benzyl-5,6,7-trichloro-4-hydroxypyrrolo[1,2-b]pyridazin-2-one?
1-benzyl-5,6,7-trichloro-4-hydroxypyrrolo[1,2-b]pyridazin-2-one has a molecular weight of 343.60 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5,6,7-trichloro-4-hydroxypyrrolo[1,2-b]pyridazin-2-one is sourced from PubChem (CID 141267459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).