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

C9H10N4O3 — CID 156598361

IUPAC2-[2-(2H-tetrazol-5-yl)acetyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(=O)Cc1nn[nH]n1
InChIInChI=1S/C9H10N4O3/c14-5-2-1-3-6(15)9(5)7(16)4-8-10-12-13-11-8/h9H,1-4H2,(H,10,11,12,13)
InChIKeyJZBBGSJWCJSTTR-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.75
Rot. Bonds3

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

2-[2-(2H-tetrazol-5-yl)acetyl]cyclohexane-1,3-dione (PubChem CID 156598361) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-[2-(2H-tetrazol-5-yl)acetyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-(2H-tetrazol-5-yl)acetyl]cyclohexane-1,3-dione
PubChem CID156598361
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name2-[2-(2H-tetrazol-5-yl)acetyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(=O)Cc1nn[nH]n1
InChIInChI=1S/C9H10N4O3/c14-5-2-1-3-6(15)9(5)7(16)4-8-10-12-13-11-8/h9H,1-4H2,(H,10,11,12,13)
InChIKeyJZBBGSJWCJSTTR-UHFFFAOYSA-N
XLogP-0.75
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2H-tetrazol-5-ylmethyl)cyclohexan-1-one
CID 135085935
2-[2-(2-Ethyl-2h-tetrazol-5-yl)acetyl]cyclohexane-1,3-dione
CID 163183551
1-[4-(2H-tetrazol-5-yl)cyclohexyl]propan-1-one
CID 118218378
1-[4-(2H-tetrazol-5-yl)cyclohexyl]ethanone
CID 118221219
1-cyclohexyl-3-(2H-tetrazol-5-yl)propan-1-one
CID 121460282
3-butyl-1-(2H-tetrazol-5-yl)nonan-2-one
CID 166851216
3-ethyl-1-(2H-tetrazol-5-yl)nonan-2-one
CID 169687901
1-cyclohexyl-2-(2H-tetrazol-5-yl)ethanone
CID 10821642
(5R)-5-acetyl-23-(2H-tetrazol-5-yl)tricosane-2,7-dione
CID 158139874
(5R)-5-acetyl-21-(2H-tetrazol-5-yl)henicosane-2,7-dione
CID 158167681
4-(2H-1,2,3,4-tetrazol-5-yl)cyclohexan-1-one
CID 165813030

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2H-tetrazol-5-yl)acetyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2-(2H-tetrazol-5-yl)acetyl]cyclohexane-1,3-dione (CID 156598361) is 2-[2-(2H-tetrazol-5-yl)acetyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-(2H-tetrazol-5-yl)acetyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2-(2H-tetrazol-5-yl)acetyl]cyclohexane-1,3-dione is O=C1CCCC(=O)C1C(=O)Cc1nn[nH]n1.
What is the InChIKey of 2-[2-(2H-tetrazol-5-yl)acetyl]cyclohexane-1,3-dione?
The InChIKey is JZBBGSJWCJSTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c14-5-2-1-3-6(15)9(5)7(16)4-8-10-12-13-11-8/h9H,1-4H2,(H,10,11,12,13).
What are the key properties of 2-[2-(2H-tetrazol-5-yl)acetyl]cyclohexane-1,3-dione?
2-[2-(2H-tetrazol-5-yl)acetyl]cyclohexane-1,3-dione has a molecular weight of 222.20 g/mol, XLogP of -0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2H-tetrazol-5-yl)acetyl]cyclohexane-1,3-dione is sourced from PubChem (CID 156598361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).