4-methyl-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one

C10H14N2O — CID 23464671

IUPAC4-methyl-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one
SMILESCc1c2c(n[nH]c1=O)CCCCC2
InChIInChI=1S/C10H14N2O/c1-7-8-5-3-2-4-6-9(8)11-12-10(7)13/h2-6H2,1H3,(H,12,13)
InChIKeyFMNBRVAJEZGIBI-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.35
Rot. Bonds

About 4-methyl-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one

4-methyl-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one (PubChem CID 23464671) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-methyl-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one.

Molecular Properties

Compound Name4-methyl-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one
PubChem CID23464671
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name4-methyl-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one
SMILESCc1c2c(n[nH]c1=O)CCCCC2
InChIInChI=1S/C10H14N2O/c1-7-8-5-3-2-4-6-9(8)11-12-10(7)13/h2-6H2,1H3,(H,12,13)
InChIKeyFMNBRVAJEZGIBI-UHFFFAOYSA-N
XLogP1.35
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one?
The IUPAC name of 4-methyl-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one (CID 23464671) is 4-methyl-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one.
What is the SMILES notation for 4-methyl-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one?
The canonical SMILES for 4-methyl-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one is Cc1c2c(n[nH]c1=O)CCCCC2.
What is the InChIKey of 4-methyl-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one?
The InChIKey is FMNBRVAJEZGIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-7-8-5-3-2-4-6-9(8)11-12-10(7)13/h2-6H2,1H3,(H,12,13).
What are the key properties of 4-methyl-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one?
4-methyl-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one has a molecular weight of 178.23 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one is sourced from PubChem (CID 23464671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).