5,6-dihydro-[1]benzoxepino[4,5-d]pyridazin-3-ium

C12H11N2O+ — CID 173079412

IUPAC5,6-dihydro-[1]benzoxepino[4,5-d]pyridazin-3-ium
SMILESc1ccc2c(c1)OCCc1c[nH+]ncc1-2
InChIInChI=1S/C12H10N2O/c1-2-4-12-10(3-1)11-8-14-13-7-9(11)5-6-15-12/h1-4,7-8H,5-6H2/p+1
InChIKeyNTMOZLHJHFYNOB-UHFFFAOYSA-O
MW199.23 g/mol
LogP1.50
Rot. Bonds

About 5,6-dihydro-[1]benzoxepino[4,5-d]pyridazin-3-ium

5,6-dihydro-[1]benzoxepino[4,5-d]pyridazin-3-ium (PubChem CID 173079412) has the molecular formula C12H11N2O+ and a molecular weight of 199.23 g/mol. Its IUPAC name is 5,6-dihydro-[1]benzoxepino[4,5-d]pyridazin-3-ium.

Molecular Properties

Compound Name5,6-dihydro-[1]benzoxepino[4,5-d]pyridazin-3-ium
PubChem CID173079412
Molecular FormulaC12H11N2O+
Molecular Weight199.23 g/mol
Exact Mass199.09
IUPAC Name5,6-dihydro-[1]benzoxepino[4,5-d]pyridazin-3-ium
SMILESc1ccc2c(c1)OCCc1c[nH+]ncc1-2
InChIInChI=1S/C12H10N2O/c1-2-4-12-10(3-1)11-8-14-13-7-9(11)5-6-15-12/h1-4,7-8H,5-6H2/p+1
InChIKeyNTMOZLHJHFYNOB-UHFFFAOYSA-O
XLogP1.50
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydro-[1]benzoxepino[4,5-d]pyridazin-3-ium?
The IUPAC name of 5,6-dihydro-[1]benzoxepino[4,5-d]pyridazin-3-ium (CID 173079412) is 5,6-dihydro-[1]benzoxepino[4,5-d]pyridazin-3-ium.
What is the SMILES notation for 5,6-dihydro-[1]benzoxepino[4,5-d]pyridazin-3-ium?
The canonical SMILES for 5,6-dihydro-[1]benzoxepino[4,5-d]pyridazin-3-ium is c1ccc2c(c1)OCCc1c[nH+]ncc1-2.
What is the InChIKey of 5,6-dihydro-[1]benzoxepino[4,5-d]pyridazin-3-ium?
The InChIKey is NTMOZLHJHFYNOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H10N2O/c1-2-4-12-10(3-1)11-8-14-13-7-9(11)5-6-15-12/h1-4,7-8H,5-6H2/p+1.
What are the key properties of 5,6-dihydro-[1]benzoxepino[4,5-d]pyridazin-3-ium?
5,6-dihydro-[1]benzoxepino[4,5-d]pyridazin-3-ium has a molecular weight of 199.23 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydro-[1]benzoxepino[4,5-d]pyridazin-3-ium is sourced from PubChem (CID 173079412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).