2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one

C11H7FIN3O3 — CID 114553462

IUPAC2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one
SMILESO=c1cc(I)cnn1Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H7FIN3O3/c12-9-3-7(1-2-10(9)16(18)19)6-15-11(17)4-8(13)5-14-15/h1-5H,6H2
InChIKeyPDZZDHJDAJQNKY-UHFFFAOYSA-N
MW375.10 g/mol
LogP1.94
Rot. Bonds3

About 2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one

2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one (PubChem CID 114553462) has the molecular formula C11H7FIN3O3 and a molecular weight of 375.10 g/mol. Its IUPAC name is 2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one
PubChem CID114553462
Molecular FormulaC11H7FIN3O3
Molecular Weight375.10 g/mol
Exact Mass374.95
IUPAC Name2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one
SMILESO=c1cc(I)cnn1Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H7FIN3O3/c12-9-3-7(1-2-10(9)16(18)19)6-15-11(17)4-8(13)5-14-15/h1-5H,6H2
InChIKeyPDZZDHJDAJQNKY-UHFFFAOYSA-N
XLogP1.94
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.10
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one
CID 114553418
5-iodo-2-[(5-nitrofuran-2-yl)methyl]pyridazin-3-one
CID 114553351
2-[(3-bromo-4-methoxyphenyl)methyl]-5-iodopyridazin-3-one
CID 114553704
2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114395531
3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one
CID 114561545
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one
CID 103182081
2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513491
1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
5-iodo-2-(1,2-oxazol-5-ylmethyl)pyridazin-3-one
CID 114553382
3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile
CID 114553603
[1-[(3-fluoro-4-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634428
2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one
CID 62849253

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one?
The IUPAC name of 2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one (CID 114553462) is 2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one.
What is the SMILES notation for 2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one?
The canonical SMILES for 2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one is O=c1cc(I)cnn1Cc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one?
The InChIKey is PDZZDHJDAJQNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FIN3O3/c12-9-3-7(1-2-10(9)16(18)19)6-15-11(17)4-8(13)5-14-15/h1-5H,6H2.
What are the key properties of 2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one?
2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one has a molecular weight of 375.10 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one is sourced from PubChem (CID 114553462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).