6-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one

C19H17N3O3 — CID 7672166

IUPAC6-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one
SMILESCc1ccc(C)c(-c2ccc(=O)n(Cc3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C19H17N3O3/c1-13-3-4-14(2)17(11-13)18-9-10-19(23)21(20-18)12-15-5-7-16(8-6-15)22(24)25/h3-11H,12H2,1-2H3
InChIKeyZPELAKVMPAKHFT-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.48
Rot. Bonds4

About 6-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one

6-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one (PubChem CID 7672166) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 6-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one
PubChem CID7672166
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name6-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one
SMILESCc1ccc(C)c(-c2ccc(=O)n(Cc3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C19H17N3O3/c1-13-3-4-14(2)17(11-13)18-9-10-19(23)21(20-18)12-15-5-7-16(8-6-15)22(24)25/h3-11H,12H2,1-2H3
InChIKeyZPELAKVMPAKHFT-UHFFFAOYSA-N
XLogP3.48
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 121051950
6-(furan-2-yl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one
CID 7659492
2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one
CID 7659585
2-benzyl-6-(2,4,5-trimethylphenyl)pyridazin-3-one
CID 7672212
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]ethyl-diethylazanium
CID 7672172
N-(2-chloro-4-methylphenyl)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 23609008
2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one
CID 7659667
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
2,5-dimethyl-N-[(4-nitrophenyl)methyl]aniline
CID 1133059
5,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one
CID 18369357
2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one
CID 62923890
N-(2,3-dichlorophenyl)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7672207

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one?
The IUPAC name of 6-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one (CID 7672166) is 6-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 6-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one?
The canonical SMILES for 6-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one is Cc1ccc(C)c(-c2ccc(=O)n(Cc3ccc([N+](=O)[O-])cc3)n2)c1.
What is the InChIKey of 6-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one?
The InChIKey is ZPELAKVMPAKHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-13-3-4-14(2)17(11-13)18-9-10-19(23)21(20-18)12-15-5-7-16(8-6-15)22(24)25/h3-11H,12H2,1-2H3.
What are the key properties of 6-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one?
6-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one has a molecular weight of 335.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 7672166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).