ethane;3-methyl-7H-cyclohepta[d]pyridazin-4-one

C12H16N2O — CID 142986180

IUPACethane;3-methyl-7H-cyclohepta[d]pyridazin-4-one
SMILESCC.Cn1ncc2c(c1=O)C=CCC=C2
InChIInChI=1S/C10H10N2O.C2H6/c1-12-10(13)9-6-4-2-3-5-8(9)7-11-12;1-2/h3-7H,2H2,1H3;1-2H3
InChIKeyBGFURDGXGAUKMS-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.24
Rot. Bonds

About ethane;3-methyl-7H-cyclohepta[d]pyridazin-4-one

ethane;3-methyl-7H-cyclohepta[d]pyridazin-4-one (PubChem CID 142986180) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is ethane;3-methyl-7H-cyclohepta[d]pyridazin-4-one.

Molecular Properties

Compound Nameethane;3-methyl-7H-cyclohepta[d]pyridazin-4-one
PubChem CID142986180
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Nameethane;3-methyl-7H-cyclohepta[d]pyridazin-4-one
SMILESCC.Cn1ncc2c(c1=O)C=CCC=C2
InChIInChI=1S/C10H10N2O.C2H6/c1-12-10(13)9-6-4-2-3-5-8(9)7-11-12;1-2/h3-7H,2H2,1H3;1-2H3
InChIKeyBGFURDGXGAUKMS-UHFFFAOYSA-N
XLogP2.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-7H-cyclohepta[d]pyridazin-4-one?
The IUPAC name of ethane;3-methyl-7H-cyclohepta[d]pyridazin-4-one (CID 142986180) is ethane;3-methyl-7H-cyclohepta[d]pyridazin-4-one.
What is the SMILES notation for ethane;3-methyl-7H-cyclohepta[d]pyridazin-4-one?
The canonical SMILES for ethane;3-methyl-7H-cyclohepta[d]pyridazin-4-one is CC.Cn1ncc2c(c1=O)C=CCC=C2.
What is the InChIKey of ethane;3-methyl-7H-cyclohepta[d]pyridazin-4-one?
The InChIKey is BGFURDGXGAUKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O.C2H6/c1-12-10(13)9-6-4-2-3-5-8(9)7-11-12;1-2/h3-7H,2H2,1H3;1-2H3.
What are the key properties of ethane;3-methyl-7H-cyclohepta[d]pyridazin-4-one?
ethane;3-methyl-7H-cyclohepta[d]pyridazin-4-one has a molecular weight of 204.27 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-7H-cyclohepta[d]pyridazin-4-one is sourced from PubChem (CID 142986180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).