4-(azidomethyl)-5-(nitrosomethyl)-1,3-dioxol-2-one

C5H4N4O4 — CID 122448192

IUPAC4-(azidomethyl)-5-(nitrosomethyl)-1,3-dioxol-2-one
SMILES[N-]=[N+]=NCc1oc(=O)oc1CN=O
InChIInChI=1S/C5H4N4O4/c6-9-7-1-3-4(2-8-11)13-5(10)12-3/h1-2H2
InChIKeySGCGSQMOSPIXPJ-UHFFFAOYSA-N
MW184.11 g/mol
LogP1.31
Rot. Bonds4

About 4-(azidomethyl)-5-(nitrosomethyl)-1,3-dioxol-2-one

4-(azidomethyl)-5-(nitrosomethyl)-1,3-dioxol-2-one (PubChem CID 122448192) has the molecular formula C5H4N4O4 and a molecular weight of 184.11 g/mol. Its IUPAC name is 4-(azidomethyl)-5-(nitrosomethyl)-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-5-(nitrosomethyl)-1,3-dioxol-2-one
PubChem CID122448192
Molecular FormulaC5H4N4O4
Molecular Weight184.11 g/mol
Exact Mass184.02
IUPAC Name4-(azidomethyl)-5-(nitrosomethyl)-1,3-dioxol-2-one
SMILES[N-]=[N+]=NCc1oc(=O)oc1CN=O
InChIInChI=1S/C5H4N4O4/c6-9-7-1-3-4(2-8-11)13-5(10)12-3/h1-2H2
InChIKeySGCGSQMOSPIXPJ-UHFFFAOYSA-N
XLogP1.31
TPSA121.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.11
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-5-(nitrosomethyl)-1,3-dioxol-2-one?
The IUPAC name of 4-(azidomethyl)-5-(nitrosomethyl)-1,3-dioxol-2-one (CID 122448192) is 4-(azidomethyl)-5-(nitrosomethyl)-1,3-dioxol-2-one.
What is the SMILES notation for 4-(azidomethyl)-5-(nitrosomethyl)-1,3-dioxol-2-one?
The canonical SMILES for 4-(azidomethyl)-5-(nitrosomethyl)-1,3-dioxol-2-one is [N-]=[N+]=NCc1oc(=O)oc1CN=O.
What is the InChIKey of 4-(azidomethyl)-5-(nitrosomethyl)-1,3-dioxol-2-one?
The InChIKey is SGCGSQMOSPIXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O4/c6-9-7-1-3-4(2-8-11)13-5(10)12-3/h1-2H2.
What are the key properties of 4-(azidomethyl)-5-(nitrosomethyl)-1,3-dioxol-2-one?
4-(azidomethyl)-5-(nitrosomethyl)-1,3-dioxol-2-one has a molecular weight of 184.11 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-5-(nitrosomethyl)-1,3-dioxol-2-one is sourced from PubChem (CID 122448192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).