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

C11H14N4O3 — CID 163183551

IUPAC2-[2-(2-ethyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione
SMILESCCn1nnc(CC(=O)C2C(=O)CCCC2=O)n1
InChIInChI=1S/C11H14N4O3/c1-2-15-13-10(12-14-15)6-9(18)11-7(16)4-3-5-8(11)17/h11H,2-6H2,1H3
InChIKeyAKGXNXBAXSYAJY-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.26
Rot. Bonds4

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

2-[2-(2-ethyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione (PubChem CID 163183551) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-[2-(2-ethyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-(2-ethyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione
PubChem CID163183551
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name2-[2-(2-ethyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione
SMILESCCn1nnc(CC(=O)C2C(=O)CCCC2=O)n1
InChIInChI=1S/C11H14N4O3/c1-2-15-13-10(12-14-15)6-9(18)11-7(16)4-3-5-8(11)17/h11H,2-6H2,1H3
InChIKeyAKGXNXBAXSYAJY-UHFFFAOYSA-N
XLogP-0.26
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.26
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2-(2-ethyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione (CID 163183551) is 2-[2-(2-ethyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-(2-ethyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2-(2-ethyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione is CCn1nnc(CC(=O)C2C(=O)CCCC2=O)n1.
What is the InChIKey of 2-[2-(2-ethyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione?
The InChIKey is AKGXNXBAXSYAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-2-15-13-10(12-14-15)6-9(18)11-7(16)4-3-5-8(11)17/h11H,2-6H2,1H3.
What are the key properties of 2-[2-(2-ethyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione?
2-[2-(2-ethyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione has a molecular weight of 250.26 g/mol, XLogP of -0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione is sourced from PubChem (CID 163183551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).