2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one

C11H8ClN3O3 — CID 62849253

IUPAC2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one
SMILESO=c1cccnn1Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8ClN3O3/c12-9-4-3-8(6-10(9)15(17)18)7-14-11(16)2-1-5-13-14/h1-6H,7H2
InChIKeyKXFOZIMAUDCAQI-UHFFFAOYSA-N
MW265.66 g/mol
LogP1.85
Rot. Bonds3

About 2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one

2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one (PubChem CID 62849253) has the molecular formula C11H8ClN3O3 and a molecular weight of 265.66 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one
PubChem CID62849253
Molecular FormulaC11H8ClN3O3
Molecular Weight265.66 g/mol
Exact Mass265.03
IUPAC Name2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one
SMILESO=c1cccnn1Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8ClN3O3/c12-9-4-3-8(6-10(9)15(17)18)7-14-11(16)2-1-5-13-14/h1-6H,7H2
InChIKeyKXFOZIMAUDCAQI-UHFFFAOYSA-N
XLogP1.85
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.66
LogP ≤ 51.85
H-Bond Donors ≤ 50
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-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one
CID 62923890
2-[(3-amino-4-chlorophenyl)methyl]pyridazin-3-one
CID 62848712
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850
4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 55039076
2-[(4-bromophenyl)methyl]pyridazin-3-one
CID 55209830
3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 63800342
4-[(6-oxopyridazin-1-yl)methyl]benzonitrile
CID 62849779
1-[(4-chloro-3-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 43350346
2-[(4-trimethylsilylphenyl)methyl]pyridazin-3-one
CID 103438545
1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole
CID 43350320
2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid
CID 10759546
5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one
CID 66308691

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one (CID 62849253) is 2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one is O=c1cccnn1Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one?
The InChIKey is KXFOZIMAUDCAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O3/c12-9-4-3-8(6-10(9)15(17)18)7-14-11(16)2-1-5-13-14/h1-6H,7H2.
What are the key properties of 2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one?
2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one has a molecular weight of 265.66 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 62849253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).