6-(3,3-dimethylbutyl)-1,2-dihydropyridazine-3,4-dione

C10H16N2O2 — CID 71655536

IUPAC6-(3,3-dimethylbutyl)-1,2-dihydropyridazine-3,4-dione
SMILESCC(C)(C)CCc1cc(=O)c(=O)[nH][nH]1
InChIInChI=1S/C10H16N2O2/c1-10(2,3)5-4-7-6-8(13)9(14)12-11-7/h6H,4-5H2,1-3H3,(H,11,13)(H,12,14)
InChIKeyKBRQBXFPFHNKIU-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.04
Rot. Bonds2

About 6-(3,3-dimethylbutyl)-1,2-dihydropyridazine-3,4-dione

6-(3,3-dimethylbutyl)-1,2-dihydropyridazine-3,4-dione (PubChem CID 71655536) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 6-(3,3-dimethylbutyl)-1,2-dihydropyridazine-3,4-dione.

Molecular Properties

Compound Name6-(3,3-dimethylbutyl)-1,2-dihydropyridazine-3,4-dione
PubChem CID71655536
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name6-(3,3-dimethylbutyl)-1,2-dihydropyridazine-3,4-dione
SMILESCC(C)(C)CCc1cc(=O)c(=O)[nH][nH]1
InChIInChI=1S/C10H16N2O2/c1-10(2,3)5-4-7-6-8(13)9(14)12-11-7/h6H,4-5H2,1-3H3,(H,11,13)(H,12,14)
InChIKeyKBRQBXFPFHNKIU-UHFFFAOYSA-N
XLogP1.04
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbutyl)-1,2-dihydropyridazine-3,4-dione?
The IUPAC name of 6-(3,3-dimethylbutyl)-1,2-dihydropyridazine-3,4-dione (CID 71655536) is 6-(3,3-dimethylbutyl)-1,2-dihydropyridazine-3,4-dione.
What is the SMILES notation for 6-(3,3-dimethylbutyl)-1,2-dihydropyridazine-3,4-dione?
The canonical SMILES for 6-(3,3-dimethylbutyl)-1,2-dihydropyridazine-3,4-dione is CC(C)(C)CCc1cc(=O)c(=O)[nH][nH]1.
What is the InChIKey of 6-(3,3-dimethylbutyl)-1,2-dihydropyridazine-3,4-dione?
The InChIKey is KBRQBXFPFHNKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-10(2,3)5-4-7-6-8(13)9(14)12-11-7/h6H,4-5H2,1-3H3,(H,11,13)(H,12,14).
What are the key properties of 6-(3,3-dimethylbutyl)-1,2-dihydropyridazine-3,4-dione?
6-(3,3-dimethylbutyl)-1,2-dihydropyridazine-3,4-dione has a molecular weight of 196.25 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylbutyl)-1,2-dihydropyridazine-3,4-dione is sourced from PubChem (CID 71655536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).