6-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one

C18H15N3O4 — CID 4051069

IUPAC6-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(Cc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C18H15N3O4/c1-25-16-8-4-14(5-9-16)17-10-11-18(22)20(19-17)12-13-2-6-15(7-3-13)21(23)24/h2-11H,12H2,1H3
InChIKeyHQDUIYJSOYOTHA-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.88
Rot. Bonds5

About 6-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one

6-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one (PubChem CID 4051069) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one
PubChem CID4051069
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name6-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(Cc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C18H15N3O4/c1-25-16-8-4-14(5-9-16)17-10-11-18(22)20(19-17)12-13-2-6-15(7-3-13)21(23)24/h2-11H,12H2,1H3
InChIKeyHQDUIYJSOYOTHA-UHFFFAOYSA-N
XLogP2.88
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.88
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 6-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one?
The IUPAC name of 6-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one (CID 4051069) is 6-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one?
The canonical SMILES for 6-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one is COc1ccc(-c2ccc(=O)n(Cc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one?
The InChIKey is HQDUIYJSOYOTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-25-16-8-4-14(5-9-16)17-10-11-18(22)20(19-17)12-13-2-6-15(7-3-13)21(23)24/h2-11H,12H2,1H3.
What are the key properties of 6-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one?
6-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one has a molecular weight of 337.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 4051069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).