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

C10H13N3O5 — CID 135036899

IUPAC(3-acetyloxy-4-azido-3,4-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC=CC(N=[N+]=[N-])C1OC(C)=O
InChIInChI=1S/C10H13N3O5/c1-6(14)17-5-9-10(18-7(2)15)8(12-13-11)3-4-16-9/h3-4,8-10H,5H2,1-2H3
InChIKeyLMSCPFPKJAZEIU-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.07
Rot. Bonds4

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

(3-acetyloxy-4-azido-3,4-dihydro-2H-pyran-2-yl)methyl acetate (PubChem CID 135036899) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is (3-acetyloxy-4-azido-3,4-dihydro-2H-pyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyloxy-4-azido-3,4-dihydro-2H-pyran-2-yl)methyl acetate
PubChem CID135036899
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name(3-acetyloxy-4-azido-3,4-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC=CC(N=[N+]=[N-])C1OC(C)=O
InChIInChI=1S/C10H13N3O5/c1-6(14)17-5-9-10(18-7(2)15)8(12-13-11)3-4-16-9/h3-4,8-10H,5H2,1-2H3
InChIKeyLMSCPFPKJAZEIU-UHFFFAOYSA-N
XLogP1.07
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.07
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 (3-acetyloxy-4-azido-3,4-dihydro-2H-pyran-2-yl)methyl acetate?
The IUPAC name of (3-acetyloxy-4-azido-3,4-dihydro-2H-pyran-2-yl)methyl acetate (CID 135036899) is (3-acetyloxy-4-azido-3,4-dihydro-2H-pyran-2-yl)methyl acetate.
What is the SMILES notation for (3-acetyloxy-4-azido-3,4-dihydro-2H-pyran-2-yl)methyl acetate?
The canonical SMILES for (3-acetyloxy-4-azido-3,4-dihydro-2H-pyran-2-yl)methyl acetate is CC(=O)OCC1OC=CC(N=[N+]=[N-])C1OC(C)=O.
What is the InChIKey of (3-acetyloxy-4-azido-3,4-dihydro-2H-pyran-2-yl)methyl acetate?
The InChIKey is LMSCPFPKJAZEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-6(14)17-5-9-10(18-7(2)15)8(12-13-11)3-4-16-9/h3-4,8-10H,5H2,1-2H3.
What are the key properties of (3-acetyloxy-4-azido-3,4-dihydro-2H-pyran-2-yl)methyl acetate?
(3-acetyloxy-4-azido-3,4-dihydro-2H-pyran-2-yl)methyl acetate has a molecular weight of 255.23 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-4-azido-3,4-dihydro-2H-pyran-2-yl)methyl acetate is sourced from PubChem (CID 135036899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).