3-(4-chloro-3-nitrophenyl)-4-methyl-1H-pyridazin-6-one

C11H8ClN3O3 — CID 876685

IUPAC3-(4-chloro-3-nitrophenyl)-4-methyl-1H-pyridazin-6-one
SMILESCc1cc(=O)[nH]nc1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8ClN3O3/c1-6-4-10(16)13-14-11(6)7-2-3-8(12)9(5-7)15(17)18/h2-5H,1H3,(H,13,16)
InChIKeyMAIRTURTZSWKAR-UHFFFAOYSA-N
MW265.66 g/mol
LogP2.31
Rot. Bonds2

About 3-(4-chloro-3-nitrophenyl)-4-methyl-1H-pyridazin-6-one

3-(4-chloro-3-nitrophenyl)-4-methyl-1H-pyridazin-6-one (PubChem CID 876685) has the molecular formula C11H8ClN3O3 and a molecular weight of 265.66 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)-4-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)-4-methyl-1H-pyridazin-6-one
PubChem CID876685
Molecular FormulaC11H8ClN3O3
Molecular Weight265.66 g/mol
Exact Mass265.03
IUPAC Name3-(4-chloro-3-nitrophenyl)-4-methyl-1H-pyridazin-6-one
SMILESCc1cc(=O)[nH]nc1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8ClN3O3/c1-6-4-10(16)13-14-11(6)7-2-3-8(12)9(5-7)15(17)18/h2-5H,1H3,(H,13,16)
InChIKeyMAIRTURTZSWKAR-UHFFFAOYSA-N
XLogP2.31
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.66
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)-4-methyl-1H-pyridazin-6-one?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)-4-methyl-1H-pyridazin-6-one (CID 876685) is 3-(4-chloro-3-nitrophenyl)-4-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)-4-methyl-1H-pyridazin-6-one?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)-4-methyl-1H-pyridazin-6-one is Cc1cc(=O)[nH]nc1-c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)-4-methyl-1H-pyridazin-6-one?
The InChIKey is MAIRTURTZSWKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O3/c1-6-4-10(16)13-14-11(6)7-2-3-8(12)9(5-7)15(17)18/h2-5H,1H3,(H,13,16).
What are the key properties of 3-(4-chloro-3-nitrophenyl)-4-methyl-1H-pyridazin-6-one?
3-(4-chloro-3-nitrophenyl)-4-methyl-1H-pyridazin-6-one has a molecular weight of 265.66 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitrophenyl)-4-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 876685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).