5,5-dimethyl-2-[2-(2-methyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione

C12H16N4O3 — CID 156598418

IUPAC5,5-dimethyl-2-[2-(2-methyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione
SMILESCn1nnc(CC(=O)C2C(=O)CC(C)(C)CC2=O)n1
InChIInChI=1S/C12H16N4O3/c1-12(2)5-8(18)11(9(19)6-12)7(17)4-10-13-15-16(3)14-10/h11H,4-6H2,1-3H3
InChIKeyMGEYQRQAUXBFOC-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.10
Rot. Bonds3

About 5,5-dimethyl-2-[2-(2-methyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione

5,5-dimethyl-2-[2-(2-methyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione (PubChem CID 156598418) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-(2-methyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-[2-(2-methyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione
PubChem CID156598418
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name5,5-dimethyl-2-[2-(2-methyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione
SMILESCn1nnc(CC(=O)C2C(=O)CC(C)(C)CC2=O)n1
InChIInChI=1S/C12H16N4O3/c1-12(2)5-8(18)11(9(19)6-12)7(17)4-10-13-15-16(3)14-10/h11H,4-6H2,1-3H3
InChIKeyMGEYQRQAUXBFOC-UHFFFAOYSA-N
XLogP-0.10
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dimethylcyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063428
1-cyclopentyl-2-(2-methyltetrazol-5-yl)ethanone
CID 107046907
1-cycloheptyl-2-(2-methyltetrazol-5-yl)ethanone
CID 107047149
1-(1-methylcyclopentyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063275
2-(2-methyltetrazol-5-yl)-1-morpholin-3-ylethanone
CID 107062100
1-(1,1-dioxothian-2-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063202
1-(1-hydroxy-4-methylcyclohexyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107047615
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107047094
1-ethylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047098
1-(1,3-dioxolan-2-yl)-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107063454
1-(azetidin-3-yl)-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107062169
2-(2-methyltetrazol-5-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
CID 107063318

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[2-(2-methyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-[2-(2-methyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione (CID 156598418) is 5,5-dimethyl-2-[2-(2-methyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-[2-(2-methyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-[2-(2-methyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione is Cn1nnc(CC(=O)C2C(=O)CC(C)(C)CC2=O)n1.
What is the InChIKey of 5,5-dimethyl-2-[2-(2-methyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione?
The InChIKey is MGEYQRQAUXBFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-12(2)5-8(18)11(9(19)6-12)7(17)4-10-13-15-16(3)14-10/h11H,4-6H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-[2-(2-methyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione?
5,5-dimethyl-2-[2-(2-methyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione has a molecular weight of 264.28 g/mol, XLogP of -0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[2-(2-methyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione is sourced from PubChem (CID 156598418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).