2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile

C12H8FN3O2 — CID 114014242

IUPAC2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H8FN3O2/c13-10-2-1-8(6-14)9(5-10)7-16-12(18)4-3-11(17)15-16/h1-5H,7H2,(H,15,17)
InChIKeyLGLZGHFLDCCFAZ-UHFFFAOYSA-N
MW245.21 g/mol
LogP0.60
Rot. Bonds2

About 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile

2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile (PubChem CID 114014242) has the molecular formula C12H8FN3O2 and a molecular weight of 245.21 g/mol. Its IUPAC name is 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile
PubChem CID114014242
Molecular FormulaC12H8FN3O2
Molecular Weight245.21 g/mol
Exact Mass245.06
IUPAC Name2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C12H8FN3O2/c13-10-2-1-8(6-14)9(5-10)7-16-12(18)4-3-11(17)15-16/h1-5H,7H2,(H,15,17)
InChIKeyLGLZGHFLDCCFAZ-UHFFFAOYSA-N
XLogP0.60
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile (CID 114014242) is 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is LGLZGHFLDCCFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O2/c13-10-2-1-8(6-14)9(5-10)7-16-12(18)4-3-11(17)15-16/h1-5H,7H2,(H,15,17).
What are the key properties of 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile?
2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 245.21 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 114014242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).