(4-azido-3,4-dihydro-2H-pyran-3-yl) acetate

C7H9N3O3 — CID 12903022

IUPAC(4-azido-3,4-dihydro-2H-pyran-3-yl) acetate
SMILESCC(=O)OC1COC=CC1N=[N+]=[N-]
InChIInChI=1S/C7H9N3O3/c1-5(11)13-7-4-12-3-2-6(7)9-10-8/h2-3,6-7H,4H2,1H3
InChIKeyHVNVNXIRGMGUDZ-UHFFFAOYSA-N
MW183.17 g/mol
LogP1.14
Rot. Bonds2

About (4-azido-3,4-dihydro-2H-pyran-3-yl) acetate

(4-azido-3,4-dihydro-2H-pyran-3-yl) acetate (PubChem CID 12903022) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is (4-azido-3,4-dihydro-2H-pyran-3-yl) acetate.

Molecular Properties

Compound Name(4-azido-3,4-dihydro-2H-pyran-3-yl) acetate
PubChem CID12903022
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name(4-azido-3,4-dihydro-2H-pyran-3-yl) acetate
SMILESCC(=O)OC1COC=CC1N=[N+]=[N-]
InChIInChI=1S/C7H9N3O3/c1-5(11)13-7-4-12-3-2-6(7)9-10-8/h2-3,6-7H,4H2,1H3
InChIKeyHVNVNXIRGMGUDZ-UHFFFAOYSA-N
XLogP1.14
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-azido-3,4-dihydro-2H-pyran-3-yl) acetate?
The IUPAC name of (4-azido-3,4-dihydro-2H-pyran-3-yl) acetate (CID 12903022) is (4-azido-3,4-dihydro-2H-pyran-3-yl) acetate.
What is the SMILES notation for (4-azido-3,4-dihydro-2H-pyran-3-yl) acetate?
The canonical SMILES for (4-azido-3,4-dihydro-2H-pyran-3-yl) acetate is CC(=O)OC1COC=CC1N=[N+]=[N-].
What is the InChIKey of (4-azido-3,4-dihydro-2H-pyran-3-yl) acetate?
The InChIKey is HVNVNXIRGMGUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c1-5(11)13-7-4-12-3-2-6(7)9-10-8/h2-3,6-7H,4H2,1H3.
What are the key properties of (4-azido-3,4-dihydro-2H-pyran-3-yl) acetate?
(4-azido-3,4-dihydro-2H-pyran-3-yl) acetate has a molecular weight of 183.17 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azido-3,4-dihydro-2H-pyran-3-yl) acetate is sourced from PubChem (CID 12903022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).