2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile

C10H10F3N3O2 — CID 103368137

IUPAC2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESCc1c(C)c(=O)n(CC(C#N)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C10H10F3N3O2/c1-5-6(2)9(18)16(15-8(5)17)4-7(3-14)10(11,12)13/h7H,4H2,1-2H3,(H,15,17)
InChIKeyIMCTVZHOGQWZRJ-UHFFFAOYSA-N
MW261.20 g/mol
LogP0.86
Rot. Bonds2

About 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile

2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103368137) has the molecular formula C10H10F3N3O2 and a molecular weight of 261.20 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103368137
Molecular FormulaC10H10F3N3O2
Molecular Weight261.20 g/mol
Exact Mass261.07
IUPAC Name2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESCc1c(C)c(=O)n(CC(C#N)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C10H10F3N3O2/c1-5-6(2)9(18)16(15-8(5)17)4-7(3-14)10(11,12)13/h7H,4H2,1-2H3,(H,15,17)
InChIKeyIMCTVZHOGQWZRJ-UHFFFAOYSA-N
XLogP0.86
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile (CID 103368137) is 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile is Cc1c(C)c(=O)n(CC(C#N)C(F)(F)F)[nH]c1=O.
What is the InChIKey of 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is IMCTVZHOGQWZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O2/c1-5-6(2)9(18)16(15-8(5)17)4-7(3-14)10(11,12)13/h7H,4H2,1-2H3,(H,15,17).
What are the key properties of 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 261.20 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103368137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).