1,4-bis(oxiran-2-ylmethyl)tetrazol-5-one

C7H10N4O3 — CID 4594475

IUPAC1,4-bis(oxiran-2-ylmethyl)tetrazol-5-one
SMILESO=c1n(CC2CO2)nnn1CC1CO1
InChIInChI=1S/C7H10N4O3/c12-7-10(1-5-3-13-5)8-9-11(7)2-6-4-14-6/h5-6H,1-4H2
InChIKeyKMJXJQIBBKPADD-UHFFFAOYSA-N
MW198.18 g/mol
LogP-1.76
Rot. Bonds4

About 1,4-bis(oxiran-2-ylmethyl)tetrazol-5-one

1,4-bis(oxiran-2-ylmethyl)tetrazol-5-one (PubChem CID 4594475) has the molecular formula C7H10N4O3 and a molecular weight of 198.18 g/mol. Its IUPAC name is 1,4-bis(oxiran-2-ylmethyl)tetrazol-5-one.

Molecular Properties

Compound Name1,4-bis(oxiran-2-ylmethyl)tetrazol-5-one
PubChem CID4594475
Molecular FormulaC7H10N4O3
Molecular Weight198.18 g/mol
Exact Mass198.08
IUPAC Name1,4-bis(oxiran-2-ylmethyl)tetrazol-5-one
SMILESO=c1n(CC2CO2)nnn1CC1CO1
InChIInChI=1S/C7H10N4O3/c12-7-10(1-5-3-13-5)8-9-11(7)2-6-4-14-6/h5-6H,1-4H2
InChIKeyKMJXJQIBBKPADD-UHFFFAOYSA-N
XLogP-1.76
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(oxiran-2-ylmethyl)tetrazol-5-one?
The IUPAC name of 1,4-bis(oxiran-2-ylmethyl)tetrazol-5-one (CID 4594475) is 1,4-bis(oxiran-2-ylmethyl)tetrazol-5-one.
What is the SMILES notation for 1,4-bis(oxiran-2-ylmethyl)tetrazol-5-one?
The canonical SMILES for 1,4-bis(oxiran-2-ylmethyl)tetrazol-5-one is O=c1n(CC2CO2)nnn1CC1CO1.
What is the InChIKey of 1,4-bis(oxiran-2-ylmethyl)tetrazol-5-one?
The InChIKey is KMJXJQIBBKPADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O3/c12-7-10(1-5-3-13-5)8-9-11(7)2-6-4-14-6/h5-6H,1-4H2.
What are the key properties of 1,4-bis(oxiran-2-ylmethyl)tetrazol-5-one?
1,4-bis(oxiran-2-ylmethyl)tetrazol-5-one has a molecular weight of 198.18 g/mol, XLogP of -1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(oxiran-2-ylmethyl)tetrazol-5-one is sourced from PubChem (CID 4594475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).