3-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]-1H-pyridazin-6-one

C17H12ClN3O3 — CID 45029076

IUPAC3-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]-1H-pyridazin-6-one
SMILESO=c1[nH]nc(-c2ccc(Cl)cc2)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN3O3/c18-14-6-4-12(5-7-14)16-10-13(17(22)20-19-16)8-11-2-1-3-15(9-11)21(23)24/h1-7,9-10H,8H2,(H,20,22)
InChIKeyHOSMPMMZZPJZNX-UHFFFAOYSA-N
MW341.75 g/mol
LogP3.59
Rot. Bonds4

About 3-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]-1H-pyridazin-6-one

3-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]-1H-pyridazin-6-one (PubChem CID 45029076) has the molecular formula C17H12ClN3O3 and a molecular weight of 341.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]-1H-pyridazin-6-one
PubChem CID45029076
Molecular FormulaC17H12ClN3O3
Molecular Weight341.75 g/mol
Exact Mass341.06
IUPAC Name3-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]-1H-pyridazin-6-one
SMILESO=c1[nH]nc(-c2ccc(Cl)cc2)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN3O3/c18-14-6-4-12(5-7-14)16-10-13(17(22)20-19-16)8-11-2-1-3-15(9-11)21(23)24/h1-7,9-10H,8H2,(H,20,22)
InChIKeyHOSMPMMZZPJZNX-UHFFFAOYSA-N
XLogP3.59
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]-1H-pyridazin-6-one?
The IUPAC name of 3-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]-1H-pyridazin-6-one (CID 45029076) is 3-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]-1H-pyridazin-6-one is O=c1[nH]nc(-c2ccc(Cl)cc2)cc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]-1H-pyridazin-6-one?
The InChIKey is HOSMPMMZZPJZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3/c18-14-6-4-12(5-7-14)16-10-13(17(22)20-19-16)8-11-2-1-3-15(9-11)21(23)24/h1-7,9-10H,8H2,(H,20,22).
What are the key properties of 3-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]-1H-pyridazin-6-one?
3-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]-1H-pyridazin-6-one has a molecular weight of 341.75 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 45029076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).