2-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)-6-methyl-3-oxopyridazine-4-carbonyl]cyclohexane-1,3-dione

C21H20N2O6 — CID 167513744

IUPAC2-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)-6-methyl-3-oxopyridazine-4-carbonyl]cyclohexane-1,3-dione
SMILESCc1cc(C(=O)C2C(=O)CCCC2=O)c(=O)n(-c2ccc3c(c2)OC(C)(C)O3)n1
InChIInChI=1S/C21H20N2O6/c1-11-9-13(19(26)18-14(24)5-4-6-15(18)25)20(27)23(22-11)12-7-8-16-17(10-12)29-21(2,3)28-16/h7-10,18H,4-6H2,1-3H3
InChIKeyPEEAWGMIZXNQCX-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.17
Rot. Bonds3

About 2-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)-6-methyl-3-oxopyridazine-4-carbonyl]cyclohexane-1,3-dione

2-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)-6-methyl-3-oxopyridazine-4-carbonyl]cyclohexane-1,3-dione (PubChem CID 167513744) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)-6-methyl-3-oxopyridazine-4-carbonyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)-6-methyl-3-oxopyridazine-4-carbonyl]cyclohexane-1,3-dione
PubChem CID167513744
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name2-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)-6-methyl-3-oxopyridazine-4-carbonyl]cyclohexane-1,3-dione
SMILESCc1cc(C(=O)C2C(=O)CCCC2=O)c(=O)n(-c2ccc3c(c2)OC(C)(C)O3)n1
InChIInChI=1S/C21H20N2O6/c1-11-9-13(19(26)18-14(24)5-4-6-15(18)25)20(27)23(22-11)12-7-8-16-17(10-12)29-21(2,3)28-16/h7-10,18H,4-6H2,1-3H3
InChIKeyPEEAWGMIZXNQCX-UHFFFAOYSA-N
XLogP2.17
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)-6-methyl-3-oxopyridazine-4-carbonyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)-6-methyl-3-oxopyridazine-4-carbonyl]cyclohexane-1,3-dione (CID 167513744) is 2-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)-6-methyl-3-oxopyridazine-4-carbonyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)-6-methyl-3-oxopyridazine-4-carbonyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)-6-methyl-3-oxopyridazine-4-carbonyl]cyclohexane-1,3-dione is Cc1cc(C(=O)C2C(=O)CCCC2=O)c(=O)n(-c2ccc3c(c2)OC(C)(C)O3)n1.
What is the InChIKey of 2-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)-6-methyl-3-oxopyridazine-4-carbonyl]cyclohexane-1,3-dione?
The InChIKey is PEEAWGMIZXNQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-11-9-13(19(26)18-14(24)5-4-6-15(18)25)20(27)23(22-11)12-7-8-16-17(10-12)29-21(2,3)28-16/h7-10,18H,4-6H2,1-3H3.
What are the key properties of 2-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)-6-methyl-3-oxopyridazine-4-carbonyl]cyclohexane-1,3-dione?
2-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)-6-methyl-3-oxopyridazine-4-carbonyl]cyclohexane-1,3-dione has a molecular weight of 396.40 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)-6-methyl-3-oxopyridazine-4-carbonyl]cyclohexane-1,3-dione is sourced from PubChem (CID 167513744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).