3-(2-methyltetrazole-5-carbonyl)oxan-4-one

C8H10N4O3 — CID 165483877

IUPAC3-(2-methyltetrazole-5-carbonyl)oxan-4-one
SMILESCn1nnc(C(=O)C2COCCC2=O)n1
InChIInChI=1S/C8H10N4O3/c1-12-10-8(9-11-12)7(14)5-4-15-3-2-6(5)13/h5H,2-4H2,1H3
InChIKeyPCSUFFYAIYRXPC-UHFFFAOYSA-N
MW210.19 g/mol
LogP-1.00
Rot. Bonds2

About 3-(2-methyltetrazole-5-carbonyl)oxan-4-one

3-(2-methyltetrazole-5-carbonyl)oxan-4-one (PubChem CID 165483877) has the molecular formula C8H10N4O3 and a molecular weight of 210.19 g/mol. Its IUPAC name is 3-(2-methyltetrazole-5-carbonyl)oxan-4-one.

Molecular Properties

Compound Name3-(2-methyltetrazole-5-carbonyl)oxan-4-one
PubChem CID165483877
Molecular FormulaC8H10N4O3
Molecular Weight210.19 g/mol
Exact Mass210.08
IUPAC Name3-(2-methyltetrazole-5-carbonyl)oxan-4-one
SMILESCn1nnc(C(=O)C2COCCC2=O)n1
InChIInChI=1S/C8H10N4O3/c1-12-10-8(9-11-12)7(14)5-4-15-3-2-6(5)13/h5H,2-4H2,1H3
InChIKeyPCSUFFYAIYRXPC-UHFFFAOYSA-N
XLogP-1.00
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-1.00
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

3-[(2-Methyltetrazol-5-yl)methyl]oxan-4-one
CID 107044558
2-(2-Methyltetrazol-5-yl)-1-(oxan-3-yl)ethanone
CID 107047134
(2-Methyltetrazol-5-yl)-(oxan-3-yl)methanone
CID 127004607
3-[(2-Methyltetrazol-5-yl)methyl]oxane-3-carbaldehyde
CID 130690362
(5-Methyloxolan-3-yl)-(2-methyltetrazol-5-yl)methanone
CID 130834442
1-(2-Methyltetrazol-5-yl)-2-(oxolan-3-yl)ethanone
CID 131043010

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyltetrazole-5-carbonyl)oxan-4-one?
The IUPAC name of 3-(2-methyltetrazole-5-carbonyl)oxan-4-one (CID 165483877) is 3-(2-methyltetrazole-5-carbonyl)oxan-4-one.
What is the SMILES notation for 3-(2-methyltetrazole-5-carbonyl)oxan-4-one?
The canonical SMILES for 3-(2-methyltetrazole-5-carbonyl)oxan-4-one is Cn1nnc(C(=O)C2COCCC2=O)n1.
What is the InChIKey of 3-(2-methyltetrazole-5-carbonyl)oxan-4-one?
The InChIKey is PCSUFFYAIYRXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3/c1-12-10-8(9-11-12)7(14)5-4-15-3-2-6(5)13/h5H,2-4H2,1H3.
What are the key properties of 3-(2-methyltetrazole-5-carbonyl)oxan-4-one?
3-(2-methyltetrazole-5-carbonyl)oxan-4-one has a molecular weight of 210.19 g/mol, XLogP of -1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyltetrazole-5-carbonyl)oxan-4-one is sourced from PubChem (CID 165483877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).