2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one

C15H11N3O3S — CID 7659585

IUPAC2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESO=c1ccc(-c2cccs2)nn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O3S/c19-15-8-7-13(14-2-1-9-22-14)16-17(15)10-11-3-5-12(6-4-11)18(20)21/h1-9H,10H2
InChIKeyZRFIHFBSFYPTHM-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.93
Rot. Bonds4

About 2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one

2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 7659585) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID7659585
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESO=c1ccc(-c2cccs2)nn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O3S/c19-15-8-7-13(14-2-1-9-22-14)16-17(15)10-11-3-5-12(6-4-11)18(20)21/h1-9H,10H2
InChIKeyZRFIHFBSFYPTHM-UHFFFAOYSA-N
XLogP2.93
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.93
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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Related Compounds

2-[(3,4-dichlorophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one
CID 7659601
6-(furan-2-yl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one
CID 7659492
6-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one
CID 7672166
6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one
CID 52901333
2-[(E)-3-phenylprop-2-enyl]-6-thiophen-2-ylpyridazin-3-one
CID 51044961
1-(4-nitrophenyl)-3-thiophen-2-ylpyrazol-5-amine
CID 43381256
2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one
CID 7659667
2-phenacyl-6-thiophen-2-ylpyridazin-3-one
CID 43818842
methyl 2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetate
CID 51043067
2-(4-nitrophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamine;hydrobromide
CID 175528662
4-methyl-3,5-dinitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 16905791
2-(4-nitrophenyl)thiophene
CID 609512

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one (CID 7659585) is 2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one is O=c1ccc(-c2cccs2)nn1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is ZRFIHFBSFYPTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c19-15-8-7-13(14-2-1-9-22-14)16-17(15)10-11-3-5-12(6-4-11)18(20)21/h1-9H,10H2.
What are the key properties of 2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one?
2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 313.34 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 7659585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).