5-(azidomethyl)-4,4-dimethyloxolan-2-one

C7H11N3O2 — CID 151636608

IUPAC5-(azidomethyl)-4,4-dimethyloxolan-2-one
SMILESCC1(C)CC(=O)OC1CN=[N+]=[N-]
InChIInChI=1S/C7H11N3O2/c1-7(2)3-6(11)12-5(7)4-9-10-8/h5H,3-4H2,1-2H3
InChIKeyQRQCEZFRLHIZSG-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.64
Rot. Bonds2

About 5-(azidomethyl)-4,4-dimethyloxolan-2-one

5-(azidomethyl)-4,4-dimethyloxolan-2-one (PubChem CID 151636608) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 5-(azidomethyl)-4,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name5-(azidomethyl)-4,4-dimethyloxolan-2-one
PubChem CID151636608
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name5-(azidomethyl)-4,4-dimethyloxolan-2-one
SMILESCC1(C)CC(=O)OC1CN=[N+]=[N-]
InChIInChI=1S/C7H11N3O2/c1-7(2)3-6(11)12-5(7)4-9-10-8/h5H,3-4H2,1-2H3
InChIKeyQRQCEZFRLHIZSG-UHFFFAOYSA-N
XLogP1.64
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(azidomethyl)-4,4-dimethyloxolan-2-one?
The IUPAC name of 5-(azidomethyl)-4,4-dimethyloxolan-2-one (CID 151636608) is 5-(azidomethyl)-4,4-dimethyloxolan-2-one.
What is the SMILES notation for 5-(azidomethyl)-4,4-dimethyloxolan-2-one?
The canonical SMILES for 5-(azidomethyl)-4,4-dimethyloxolan-2-one is CC1(C)CC(=O)OC1CN=[N+]=[N-].
What is the InChIKey of 5-(azidomethyl)-4,4-dimethyloxolan-2-one?
The InChIKey is QRQCEZFRLHIZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-7(2)3-6(11)12-5(7)4-9-10-8/h5H,3-4H2,1-2H3.
What are the key properties of 5-(azidomethyl)-4,4-dimethyloxolan-2-one?
5-(azidomethyl)-4,4-dimethyloxolan-2-one has a molecular weight of 169.18 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-4,4-dimethyloxolan-2-one is sourced from PubChem (CID 151636608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).