2-[3-hydroxy-4-(1H-imidazo[4,5-d]pyridazin-2-yl)phenoxy]acetonitrile

C13H9N5O2 — CID 135993105

IUPAC2-[3-hydroxy-4-(1H-imidazo[4,5-d]pyridazin-2-yl)phenoxy]acetonitrile
SMILESN#CCOc1ccc(-c2nc3cnncc3[nH]2)c(O)c1
InChIInChI=1S/C13H9N5O2/c14-3-4-20-8-1-2-9(12(19)5-8)13-17-10-6-15-16-7-11(10)18-13/h1-2,5-7,19H,4H2,(H,17,18)
InChIKeyDVCRCKZNAQRNBZ-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.63
Rot. Bonds3

About 2-[3-hydroxy-4-(1H-imidazo[4,5-d]pyridazin-2-yl)phenoxy]acetonitrile

2-[3-hydroxy-4-(1H-imidazo[4,5-d]pyridazin-2-yl)phenoxy]acetonitrile (PubChem CID 135993105) has the molecular formula C13H9N5O2 and a molecular weight of 267.25 g/mol. Its IUPAC name is 2-[3-hydroxy-4-(1H-imidazo[4,5-d]pyridazin-2-yl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-4-(1H-imidazo[4,5-d]pyridazin-2-yl)phenoxy]acetonitrile
PubChem CID135993105
Molecular FormulaC13H9N5O2
Molecular Weight267.25 g/mol
Exact Mass267.08
IUPAC Name2-[3-hydroxy-4-(1H-imidazo[4,5-d]pyridazin-2-yl)phenoxy]acetonitrile
SMILESN#CCOc1ccc(-c2nc3cnncc3[nH]2)c(O)c1
InChIInChI=1S/C13H9N5O2/c14-3-4-20-8-1-2-9(12(19)5-8)13-17-10-6-15-16-7-11(10)18-13/h1-2,5-7,19H,4H2,(H,17,18)
InChIKeyDVCRCKZNAQRNBZ-UHFFFAOYSA-N
XLogP1.63
TPSA107.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-(1H-imidazo[4,5-d]pyridazin-2-yl)phenoxy]acetonitrile?
The IUPAC name of 2-[3-hydroxy-4-(1H-imidazo[4,5-d]pyridazin-2-yl)phenoxy]acetonitrile (CID 135993105) is 2-[3-hydroxy-4-(1H-imidazo[4,5-d]pyridazin-2-yl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-hydroxy-4-(1H-imidazo[4,5-d]pyridazin-2-yl)phenoxy]acetonitrile?
The canonical SMILES for 2-[3-hydroxy-4-(1H-imidazo[4,5-d]pyridazin-2-yl)phenoxy]acetonitrile is N#CCOc1ccc(-c2nc3cnncc3[nH]2)c(O)c1.
What is the InChIKey of 2-[3-hydroxy-4-(1H-imidazo[4,5-d]pyridazin-2-yl)phenoxy]acetonitrile?
The InChIKey is DVCRCKZNAQRNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O2/c14-3-4-20-8-1-2-9(12(19)5-8)13-17-10-6-15-16-7-11(10)18-13/h1-2,5-7,19H,4H2,(H,17,18).
What are the key properties of 2-[3-hydroxy-4-(1H-imidazo[4,5-d]pyridazin-2-yl)phenoxy]acetonitrile?
2-[3-hydroxy-4-(1H-imidazo[4,5-d]pyridazin-2-yl)phenoxy]acetonitrile has a molecular weight of 267.25 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-(1H-imidazo[4,5-d]pyridazin-2-yl)phenoxy]acetonitrile is sourced from PubChem (CID 135993105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).