1-methyl-6-(oxan-4-yl)-3H-pyrido[3,4-d]pyridazine-4,7-dione

C13H15N3O3 — CID 170700178

IUPAC1-methyl-6-(oxan-4-yl)-3H-pyrido[3,4-d]pyridazine-4,7-dione
SMILESCc1n[nH]c(=O)c2cn(C3CCOCC3)c(=O)cc12
InChIInChI=1S/C13H15N3O3/c1-8-10-6-12(17)16(9-2-4-19-5-3-9)7-11(10)13(18)15-14-8/h6-7,9H,2-5H2,1H3,(H,15,18)
InChIKeyHETCDLVBPNSDQL-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.74
Rot. Bonds1

About 1-methyl-6-(oxan-4-yl)-3H-pyrido[3,4-d]pyridazine-4,7-dione

1-methyl-6-(oxan-4-yl)-3H-pyrido[3,4-d]pyridazine-4,7-dione (PubChem CID 170700178) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-methyl-6-(oxan-4-yl)-3H-pyrido[3,4-d]pyridazine-4,7-dione.

Molecular Properties

Compound Name1-methyl-6-(oxan-4-yl)-3H-pyrido[3,4-d]pyridazine-4,7-dione
PubChem CID170700178
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-methyl-6-(oxan-4-yl)-3H-pyrido[3,4-d]pyridazine-4,7-dione
SMILESCc1n[nH]c(=O)c2cn(C3CCOCC3)c(=O)cc12
InChIInChI=1S/C13H15N3O3/c1-8-10-6-12(17)16(9-2-4-19-5-3-9)7-11(10)13(18)15-14-8/h6-7,9H,2-5H2,1H3,(H,15,18)
InChIKeyHETCDLVBPNSDQL-UHFFFAOYSA-N
XLogP0.74
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(oxan-4-yl)-3H-pyrido[3,4-d]pyridazine-4,7-dione?
The IUPAC name of 1-methyl-6-(oxan-4-yl)-3H-pyrido[3,4-d]pyridazine-4,7-dione (CID 170700178) is 1-methyl-6-(oxan-4-yl)-3H-pyrido[3,4-d]pyridazine-4,7-dione.
What is the SMILES notation for 1-methyl-6-(oxan-4-yl)-3H-pyrido[3,4-d]pyridazine-4,7-dione?
The canonical SMILES for 1-methyl-6-(oxan-4-yl)-3H-pyrido[3,4-d]pyridazine-4,7-dione is Cc1n[nH]c(=O)c2cn(C3CCOCC3)c(=O)cc12.
What is the InChIKey of 1-methyl-6-(oxan-4-yl)-3H-pyrido[3,4-d]pyridazine-4,7-dione?
The InChIKey is HETCDLVBPNSDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8-10-6-12(17)16(9-2-4-19-5-3-9)7-11(10)13(18)15-14-8/h6-7,9H,2-5H2,1H3,(H,15,18).
What are the key properties of 1-methyl-6-(oxan-4-yl)-3H-pyrido[3,4-d]pyridazine-4,7-dione?
1-methyl-6-(oxan-4-yl)-3H-pyrido[3,4-d]pyridazine-4,7-dione has a molecular weight of 261.28 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(oxan-4-yl)-3H-pyrido[3,4-d]pyridazine-4,7-dione is sourced from PubChem (CID 170700178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).