3-(4-nitrophenyl)-6-oxo-1H-pyridazine-5-carbonitrile

C11H6N4O3 — CID 82446450

IUPAC3-(4-nitrophenyl)-6-oxo-1H-pyridazine-5-carbonitrile
SMILESN#Cc1cc(-c2ccc([N+](=O)[O-])cc2)n[nH]c1=O
InChIInChI=1S/C11H6N4O3/c12-6-8-5-10(13-14-11(8)16)7-1-3-9(4-2-7)15(17)18/h1-5H,(H,14,16)
InChIKeyAUDUYJYCCNUFBE-UHFFFAOYSA-N
MW242.19 g/mol
LogP1.22
Rot. Bonds2

About 3-(4-nitrophenyl)-6-oxo-1H-pyridazine-5-carbonitrile

3-(4-nitrophenyl)-6-oxo-1H-pyridazine-5-carbonitrile (PubChem CID 82446450) has the molecular formula C11H6N4O3 and a molecular weight of 242.19 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-6-oxo-1H-pyridazine-5-carbonitrile.

Molecular Properties

Compound Name3-(4-nitrophenyl)-6-oxo-1H-pyridazine-5-carbonitrile
PubChem CID82446450
Molecular FormulaC11H6N4O3
Molecular Weight242.19 g/mol
Exact Mass242.04
IUPAC Name3-(4-nitrophenyl)-6-oxo-1H-pyridazine-5-carbonitrile
SMILESN#Cc1cc(-c2ccc([N+](=O)[O-])cc2)n[nH]c1=O
InChIInChI=1S/C11H6N4O3/c12-6-8-5-10(13-14-11(8)16)7-1-3-9(4-2-7)15(17)18/h1-5H,(H,14,16)
InChIKeyAUDUYJYCCNUFBE-UHFFFAOYSA-N
XLogP1.22
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 51.22
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

5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole
CID 24976006
5-(1-aminoethyl)-3-(4-nitrophenyl)-1H-pyridazin-6-one
CID 82446474
5-methyl-3-(4-nitrophenyl)-1H-pyrazole;hydrochloride
CID 121230197
3-(4-nitrophenyl)-1H-pyridazin-6-one
CID 10921934
3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 135421478
N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline
CID 3809870
3-(3-nitrophenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 2179703
4-methyl-6-(4-nitrophenyl)pyridine-2-carbonitrile
CID 20537539
3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one
CID 70248032
2-cyano-4-nitrophenolate
CID 15373227
4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one
CID 630860
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-6-oxo-1H-pyridazine-5-carbonitrile?
The IUPAC name of 3-(4-nitrophenyl)-6-oxo-1H-pyridazine-5-carbonitrile (CID 82446450) is 3-(4-nitrophenyl)-6-oxo-1H-pyridazine-5-carbonitrile.
What is the SMILES notation for 3-(4-nitrophenyl)-6-oxo-1H-pyridazine-5-carbonitrile?
The canonical SMILES for 3-(4-nitrophenyl)-6-oxo-1H-pyridazine-5-carbonitrile is N#Cc1cc(-c2ccc([N+](=O)[O-])cc2)n[nH]c1=O.
What is the InChIKey of 3-(4-nitrophenyl)-6-oxo-1H-pyridazine-5-carbonitrile?
The InChIKey is AUDUYJYCCNUFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O3/c12-6-8-5-10(13-14-11(8)16)7-1-3-9(4-2-7)15(17)18/h1-5H,(H,14,16).
What are the key properties of 3-(4-nitrophenyl)-6-oxo-1H-pyridazine-5-carbonitrile?
3-(4-nitrophenyl)-6-oxo-1H-pyridazine-5-carbonitrile has a molecular weight of 242.19 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-6-oxo-1H-pyridazine-5-carbonitrile is sourced from PubChem (CID 82446450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).