3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile

C12H7FIN3O — CID 114553603

IUPAC3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ncc(I)cc2=O)c(F)c1
InChIInChI=1S/C12H7FIN3O/c13-11-3-8(5-15)1-2-9(11)7-17-12(18)4-10(14)6-16-17/h1-4,6H,7H2
InChIKeyMVQNCVVHAYSWMI-UHFFFAOYSA-N
MW355.11 g/mol
LogP1.91
Rot. Bonds2

About 3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile

3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile (PubChem CID 114553603) has the molecular formula C12H7FIN3O and a molecular weight of 355.11 g/mol. Its IUPAC name is 3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile
PubChem CID114553603
Molecular FormulaC12H7FIN3O
Molecular Weight355.11 g/mol
Exact Mass354.96
IUPAC Name3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ncc(I)cc2=O)c(F)c1
InChIInChI=1S/C12H7FIN3O/c13-11-3-8(5-15)1-2-9(11)7-17-12(18)4-10(14)6-16-17/h1-4,6H,7H2
InChIKeyMVQNCVVHAYSWMI-UHFFFAOYSA-N
XLogP1.91
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.11
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile
CID 171995812
3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile
CID 103221255
3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
CID 24702661
3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 24702058
4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
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4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
CID 82693497
4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-3-fluorobenzonitrile
CID 103612048
4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile
CID 66309151
3-fluoro-4-[(6-piperazin-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzonitrile
CID 162737679
4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 63336896
5-iodo-2-(1,2-oxazol-5-ylmethyl)pyridazin-3-one
CID 114553382

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile (CID 114553603) is 3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2ncc(I)cc2=O)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile?
The InChIKey is MVQNCVVHAYSWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FIN3O/c13-11-3-8(5-15)1-2-9(11)7-17-12(18)4-10(14)6-16-17/h1-4,6H,7H2.
What are the key properties of 3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile?
3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile has a molecular weight of 355.11 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 114553603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).