3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one

C18H15N3O4 — CID 58019968

IUPAC3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one
SMILESCOc1ccc(Cc2ccc(=O)[nH]n2)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O4/c1-25-17-7-5-12(9-14-6-8-18(22)20-19-14)10-16(17)13-3-2-4-15(11-13)21(23)24/h2-8,10-11H,9H2,1H3,(H,20,22)
InChIKeyRRNFAASEXBWNFJ-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.94
Rot. Bonds5

About 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one

3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one (PubChem CID 58019968) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one
PubChem CID58019968
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one
SMILESCOc1ccc(Cc2ccc(=O)[nH]n2)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O4/c1-25-17-7-5-12(9-14-6-8-18(22)20-19-14)10-16(17)13-3-2-4-15(11-13)21(23)24/h2-8,10-11H,9H2,1H3,(H,20,22)
InChIKeyRRNFAASEXBWNFJ-UHFFFAOYSA-N
XLogP2.94
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
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-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenol
CID 68788738
dipotassium;hydride;3-[[4-hydroxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one;6-[[4-(2-methoxyethoxy)-3-(3-nitrophenyl)phenyl]methyl]-2-(2-methoxyethyl)pyridazin-3-one;3-[[4-(2-methoxyethoxy)-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one;3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one;oxido formate;tribromoborane
CID 159653033
2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
CID 68788538
methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate
CID 68786234
N-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 68790949
4-[4-methoxy-3-(3-nitrophenyl)phenyl]pyridine
CID 15453442
3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 68789482
3-ethyl-4-(3-nitrophenyl)-1H-pyridazin-6-one
CID 142714776
1-fluoro-2-[(4-fluorophenyl)methyl]-5-methoxy-4-(3-nitrophenyl)benzene
CID 68790258
tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate
CID 58020362
3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine
CID 82542490
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one (CID 58019968) is 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one is COc1ccc(Cc2ccc(=O)[nH]n2)cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one?
The InChIKey is RRNFAASEXBWNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-25-17-7-5-12(9-14-6-8-18(22)20-19-14)10-16(17)13-3-2-4-15(11-13)21(23)24/h2-8,10-11H,9H2,1H3,(H,20,22).
What are the key properties of 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one?
3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one has a molecular weight of 337.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 58019968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).