1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide

C18H14N4O4 — CID 42161871

IUPAC1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C18H14N4O4/c23-17-10-9-16(20-21(17)12-13-5-2-1-3-6-13)18(24)19-14-7-4-8-15(11-14)22(25)26/h1-11H,12H2,(H,19,24)
InChIKeyHCVBGWJVEONROY-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.45
Rot. Bonds5

About 1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide

1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 42161871) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID42161871
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C18H14N4O4/c23-17-10-9-16(20-21(17)12-13-5-2-1-3-6-13)18(24)19-14-7-4-8-15(11-14)22(25)26/h1-11H,12H2,(H,19,24)
InChIKeyHCVBGWJVEONROY-UHFFFAOYSA-N
XLogP2.45
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
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

N-(3-nitrophenyl)-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 26719395
1-benzyl-N-[3-(hydroxymethyl)phenyl]-6-oxopyridazine-3-carboxamide
CID 110877102
1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 42161885
1-benzyl-N-(3-iodophenyl)-6-oxopyridazine-3-carboxamide
CID 26517474
1-benzyl-6-oxo-N-(3-propan-2-ylphenyl)pyridazine-3-carboxamide
CID 31484146
1-benzyl-6-oxo-N-[3-(thiophene-2-carbonylamino)phenyl]pyridazine-3-carboxamide
CID 31520736
1-[(4-chlorophenyl)methyl]-6-oxo-N-phenylpyridazine-3-carboxamide
CID 41247714
N-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 41247957
1-benzyl-N-dibenzofuran-2-yl-6-oxopyridazine-3-carboxamide
CID 2095361
2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one
CID 7659667
1-benzyl-N-(2-iodophenyl)-6-oxopyridazine-3-carboxamide
CID 42993626
2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 39887290

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide (CID 42161871) is 1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(=O)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is HCVBGWJVEONROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c23-17-10-9-16(20-21(17)12-13-5-2-1-3-6-13)18(24)19-14-7-4-8-15(11-14)22(25)26/h1-11H,12H2,(H,19,24).
What are the key properties of 1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide?
1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 350.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 42161871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).