4,5-dichloro-2-(4-nitrobenzoyl)pyridazin-3-one

C11H5Cl2N3O4 — CID 3025885

IUPAC4,5-dichloro-2-(4-nitrobenzoyl)pyridazin-3-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C11H5Cl2N3O4/c12-8-5-14-15(11(18)9(8)13)10(17)6-1-3-7(4-2-6)16(19)20/h1-5H
InChIKeyDERVUVRIRITPTQ-UHFFFAOYSA-N
MW314.08 g/mol
LogP2.15
Rot. Bonds2

About 4,5-dichloro-2-(4-nitrobenzoyl)pyridazin-3-one

4,5-dichloro-2-(4-nitrobenzoyl)pyridazin-3-one (PubChem CID 3025885) has the molecular formula C11H5Cl2N3O4 and a molecular weight of 314.08 g/mol. Its IUPAC name is 4,5-dichloro-2-(4-nitrobenzoyl)pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-(4-nitrobenzoyl)pyridazin-3-one
PubChem CID3025885
Molecular FormulaC11H5Cl2N3O4
Molecular Weight314.08 g/mol
Exact Mass312.97
IUPAC Name4,5-dichloro-2-(4-nitrobenzoyl)pyridazin-3-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C11H5Cl2N3O4/c12-8-5-14-15(11(18)9(8)13)10(17)6-1-3-7(4-2-6)16(19)20/h1-5H
InChIKeyDERVUVRIRITPTQ-UHFFFAOYSA-N
XLogP2.15
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.08
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(4-nitrobenzoyl)pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-(4-nitrobenzoyl)pyridazin-3-one (CID 3025885) is 4,5-dichloro-2-(4-nitrobenzoyl)pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-(4-nitrobenzoyl)pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-(4-nitrobenzoyl)pyridazin-3-one is O=C(c1ccc([N+](=O)[O-])cc1)n1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 4,5-dichloro-2-(4-nitrobenzoyl)pyridazin-3-one?
The InChIKey is DERVUVRIRITPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2N3O4/c12-8-5-14-15(11(18)9(8)13)10(17)6-1-3-7(4-2-6)16(19)20/h1-5H.
What are the key properties of 4,5-dichloro-2-(4-nitrobenzoyl)pyridazin-3-one?
4,5-dichloro-2-(4-nitrobenzoyl)pyridazin-3-one has a molecular weight of 314.08 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(4-nitrobenzoyl)pyridazin-3-one is sourced from PubChem (CID 3025885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).