2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride

C13H10ClN3O4 — CID 82445285

IUPAC2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride
SMILESCCn1nc(-c2cccc([N+](=O)[O-])c2)cc(C(=O)Cl)c1=O
InChIInChI=1S/C13H10ClN3O4/c1-2-16-13(19)10(12(14)18)7-11(15-16)8-4-3-5-9(6-8)17(20)21/h3-7H,2H2,1H3
InChIKeyPFVQGGXEYXMSOO-UHFFFAOYSA-N
MW307.69 g/mol
LogP2.22
Rot. Bonds4

About 2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride

2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride (PubChem CID 82445285) has the molecular formula C13H10ClN3O4 and a molecular weight of 307.69 g/mol. Its IUPAC name is 2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride.

Molecular Properties

Compound Name2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride
PubChem CID82445285
Molecular FormulaC13H10ClN3O4
Molecular Weight307.69 g/mol
Exact Mass307.04
IUPAC Name2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride
SMILESCCn1nc(-c2cccc([N+](=O)[O-])c2)cc(C(=O)Cl)c1=O
InChIInChI=1S/C13H10ClN3O4/c1-2-16-13(19)10(12(14)18)7-11(15-16)8-4-3-5-9(6-8)17(20)21/h3-7H,2H2,1H3
InChIKeyPFVQGGXEYXMSOO-UHFFFAOYSA-N
XLogP2.22
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-6-(4-nitrophenyl)-3-oxopyridazine-4-carbohydrazide
CID 82445305
[1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine
CID 84761582
2-(2-chloroprop-2-enyl)-6-(3-nitrophenyl)pyridazin-3-one
CID 71864720
2-[2-(diethylamino)ethyl]-6-(3-nitrophenyl)pyridazin-3-one
CID 7665774
2-(2-methylpropyl)-3-oxo-6-phenylpyridazine-4-carbonyl chloride
CID 82447273
2-ethyl-3-oxo-6-pyridin-2-ylpyridazine-4-carbonyl chloride
CID 82445374
4-(ethylaminomethyl)-2-methyl-6-(3-nitrophenyl)pyridazin-3-one
CID 82444570
N-(2,4-dimethylphenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665589
N-(2,5-dimethylphenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665571
N-(3,5-dichlorophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 41376567
N-(3-acetamidophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665621
2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one
CID 94744429

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride?
The IUPAC name of 2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride (CID 82445285) is 2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride.
What is the SMILES notation for 2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride?
The canonical SMILES for 2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride is CCn1nc(-c2cccc([N+](=O)[O-])c2)cc(C(=O)Cl)c1=O.
What is the InChIKey of 2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride?
The InChIKey is PFVQGGXEYXMSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4/c1-2-16-13(19)10(12(14)18)7-11(15-16)8-4-3-5-9(6-8)17(20)21/h3-7H,2H2,1H3.
What are the key properties of 2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride?
2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride has a molecular weight of 307.69 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride is sourced from PubChem (CID 82445285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).