1,7-dimethyl-3,7-dihydrocyclohepta[d]pyridazin-4-one;ethane

C13H18N2O — CID 143162689

IUPAC1,7-dimethyl-3,7-dihydrocyclohepta[d]pyridazin-4-one;ethane
SMILESCC.Cc1n[nH]c(=O)c2c1C=CC(C)C=C2
InChIInChI=1S/C11H12N2O.C2H6/c1-7-3-5-9-8(2)12-13-11(14)10(9)6-4-7;1-2/h3-7H,1-2H3,(H,13,14);1-2H3
InChIKeyPBEINUMDCALGLF-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.78
Rot. Bonds

About 1,7-dimethyl-3,7-dihydrocyclohepta[d]pyridazin-4-one;ethane

1,7-dimethyl-3,7-dihydrocyclohepta[d]pyridazin-4-one;ethane (PubChem CID 143162689) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1,7-dimethyl-3,7-dihydrocyclohepta[d]pyridazin-4-one;ethane.

Molecular Properties

Compound Name1,7-dimethyl-3,7-dihydrocyclohepta[d]pyridazin-4-one;ethane
PubChem CID143162689
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1,7-dimethyl-3,7-dihydrocyclohepta[d]pyridazin-4-one;ethane
SMILESCC.Cc1n[nH]c(=O)c2c1C=CC(C)C=C2
InChIInChI=1S/C11H12N2O.C2H6/c1-7-3-5-9-8(2)12-13-11(14)10(9)6-4-7;1-2/h3-7H,1-2H3,(H,13,14);1-2H3
InChIKeyPBEINUMDCALGLF-UHFFFAOYSA-N
XLogP2.78
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3,7-dihydrocyclohepta[d]pyridazin-4-one;ethane?
The IUPAC name of 1,7-dimethyl-3,7-dihydrocyclohepta[d]pyridazin-4-one;ethane (CID 143162689) is 1,7-dimethyl-3,7-dihydrocyclohepta[d]pyridazin-4-one;ethane.
What is the SMILES notation for 1,7-dimethyl-3,7-dihydrocyclohepta[d]pyridazin-4-one;ethane?
The canonical SMILES for 1,7-dimethyl-3,7-dihydrocyclohepta[d]pyridazin-4-one;ethane is CC.Cc1n[nH]c(=O)c2c1C=CC(C)C=C2.
What is the InChIKey of 1,7-dimethyl-3,7-dihydrocyclohepta[d]pyridazin-4-one;ethane?
The InChIKey is PBEINUMDCALGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O.C2H6/c1-7-3-5-9-8(2)12-13-11(14)10(9)6-4-7;1-2/h3-7H,1-2H3,(H,13,14);1-2H3.
What are the key properties of 1,7-dimethyl-3,7-dihydrocyclohepta[d]pyridazin-4-one;ethane?
1,7-dimethyl-3,7-dihydrocyclohepta[d]pyridazin-4-one;ethane has a molecular weight of 218.30 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-3,7-dihydrocyclohepta[d]pyridazin-4-one;ethane is sourced from PubChem (CID 143162689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).