6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one

C9H13N3O4 — CID 19096634

IUPAC6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(CC(O)CN=[N+]=[N-])O1
InChIInChI=1S/C9H13N3O4/c1-9(2)15-7(4-8(14)16-9)3-6(13)5-11-12-10/h4,6,13H,3,5H2,1-2H3
InChIKeyFTGYYKSOCSFVFL-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.24
Rot. Bonds4

About 6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one

6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 19096634) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID19096634
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(CC(O)CN=[N+]=[N-])O1
InChIInChI=1S/C9H13N3O4/c1-9(2)15-7(4-8(14)16-9)3-6(13)5-11-12-10/h4,6,13H,3,5H2,1-2H3
InChIKeyFTGYYKSOCSFVFL-UHFFFAOYSA-N
XLogP1.24
TPSA104.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one (CID 19096634) is 6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one is CC1(C)OC(=O)C=C(CC(O)CN=[N+]=[N-])O1.
What is the InChIKey of 6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is FTGYYKSOCSFVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-9(2)15-7(4-8(14)16-9)3-6(13)5-11-12-10/h4,6,13H,3,5H2,1-2H3.
What are the key properties of 6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one?
6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 227.22 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 19096634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).