2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pentanedinitrile

C14H18N4O — CID 136522977

IUPAC2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pentanedinitrile
SMILESCC(C)(C)c1ccc(=O)n(CC(C#N)CCC#N)n1
InChIInChI=1S/C14H18N4O/c1-14(2,3)12-6-7-13(19)18(17-12)10-11(9-16)5-4-8-15/h6-7,11H,4-5,10H2,1-3H3
InChIKeyHSETXBKXLJCYBU-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.98
Rot. Bonds4

About 2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pentanedinitrile

2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pentanedinitrile (PubChem CID 136522977) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pentanedinitrile.

Molecular Properties

Compound Name2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pentanedinitrile
PubChem CID136522977
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pentanedinitrile
SMILESCC(C)(C)c1ccc(=O)n(CC(C#N)CCC#N)n1
InChIInChI=1S/C14H18N4O/c1-14(2,3)12-6-7-13(19)18(17-12)10-11(9-16)5-4-8-15/h6-7,11H,4-5,10H2,1-3H3
InChIKeyHSETXBKXLJCYBU-UHFFFAOYSA-N
XLogP1.98
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pentanedinitrile?
The IUPAC name of 2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pentanedinitrile (CID 136522977) is 2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pentanedinitrile.
What is the SMILES notation for 2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pentanedinitrile?
The canonical SMILES for 2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pentanedinitrile is CC(C)(C)c1ccc(=O)n(CC(C#N)CCC#N)n1.
What is the InChIKey of 2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pentanedinitrile?
The InChIKey is HSETXBKXLJCYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-14(2,3)12-6-7-13(19)18(17-12)10-11(9-16)5-4-8-15/h6-7,11H,4-5,10H2,1-3H3.
What are the key properties of 2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pentanedinitrile?
2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pentanedinitrile has a molecular weight of 258.32 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pentanedinitrile is sourced from PubChem (CID 136522977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).