1,4-dioxan-2-yl-(2-methyltetrazol-5-yl)methanone

C7H10N4O3 — CID 130877928

IUPAC1,4-dioxan-2-yl-(2-methyltetrazol-5-yl)methanone
SMILESCn1nnc(C(=O)C2COCCO2)n1
InChIInChI=1S/C7H10N4O3/c1-11-9-7(8-10-11)6(12)5-4-13-2-3-14-5/h5H,2-4H2,1H3
InChIKeySGXOLDYDNZBSMY-UHFFFAOYSA-N
MW198.18 g/mol
LogP-1.19
Rot. Bonds2

About 1,4-dioxan-2-yl-(2-methyltetrazol-5-yl)methanone

1,4-dioxan-2-yl-(2-methyltetrazol-5-yl)methanone (PubChem CID 130877928) has the molecular formula C7H10N4O3 and a molecular weight of 198.18 g/mol. Its IUPAC name is 1,4-dioxan-2-yl-(2-methyltetrazol-5-yl)methanone.

Molecular Properties

Compound Name1,4-dioxan-2-yl-(2-methyltetrazol-5-yl)methanone
PubChem CID130877928
Molecular FormulaC7H10N4O3
Molecular Weight198.18 g/mol
Exact Mass198.08
IUPAC Name1,4-dioxan-2-yl-(2-methyltetrazol-5-yl)methanone
SMILESCn1nnc(C(=O)C2COCCO2)n1
InChIInChI=1S/C7H10N4O3/c1-11-9-7(8-10-11)6(12)5-4-13-2-3-14-5/h5H,2-4H2,1H3
InChIKeySGXOLDYDNZBSMY-UHFFFAOYSA-N
XLogP-1.19
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,4-Dioxan-2-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063508
2-Methoxy-1-(2-methyltetrazol-5-yl)propan-1-one
CID 130834248

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-yl-(2-methyltetrazol-5-yl)methanone?
The IUPAC name of 1,4-dioxan-2-yl-(2-methyltetrazol-5-yl)methanone (CID 130877928) is 1,4-dioxan-2-yl-(2-methyltetrazol-5-yl)methanone.
What is the SMILES notation for 1,4-dioxan-2-yl-(2-methyltetrazol-5-yl)methanone?
The canonical SMILES for 1,4-dioxan-2-yl-(2-methyltetrazol-5-yl)methanone is Cn1nnc(C(=O)C2COCCO2)n1.
What is the InChIKey of 1,4-dioxan-2-yl-(2-methyltetrazol-5-yl)methanone?
The InChIKey is SGXOLDYDNZBSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O3/c1-11-9-7(8-10-11)6(12)5-4-13-2-3-14-5/h5H,2-4H2,1H3.
What are the key properties of 1,4-dioxan-2-yl-(2-methyltetrazol-5-yl)methanone?
1,4-dioxan-2-yl-(2-methyltetrazol-5-yl)methanone has a molecular weight of 198.18 g/mol, XLogP of -1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-yl-(2-methyltetrazol-5-yl)methanone is sourced from PubChem (CID 130877928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).