2-[1-(2-acetyloxyethyl)triazirin-1-ium-1-yl]ethyl acetate;benzene

C14H20N3O4+ — CID 21297812

IUPAC2-[1-(2-acetyloxyethyl)triazirin-1-ium-1-yl]ethyl acetate;benzene
SMILESCC(=O)OCC[N+]1(CCOC(C)=O)N=N1.c1ccccc1
InChIInChI=1S/C8H14N3O4.C6H6/c1-7(12)14-5-3-11(9-10-11)4-6-15-8(2)13;1-2-4-6-5-3-1/h3-6H2,1-2H3;1-6H/q+1;
InChIKeyRFPVDJDMSMALRC-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.91
Rot. Bonds6

About 2-[1-(2-acetyloxyethyl)triazirin-1-ium-1-yl]ethyl acetate;benzene

2-[1-(2-acetyloxyethyl)triazirin-1-ium-1-yl]ethyl acetate;benzene (PubChem CID 21297812) has the molecular formula C14H20N3O4+ and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[1-(2-acetyloxyethyl)triazirin-1-ium-1-yl]ethyl acetate;benzene.

Molecular Properties

Compound Name2-[1-(2-acetyloxyethyl)triazirin-1-ium-1-yl]ethyl acetate;benzene
PubChem CID21297812
Molecular FormulaC14H20N3O4+
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name2-[1-(2-acetyloxyethyl)triazirin-1-ium-1-yl]ethyl acetate;benzene
SMILESCC(=O)OCC[N+]1(CCOC(C)=O)N=N1.c1ccccc1
InChIInChI=1S/C8H14N3O4.C6H6/c1-7(12)14-5-3-11(9-10-11)4-6-15-8(2)13;1-2-4-6-5-3-1/h3-6H2,1-2H3;1-6H/q+1;
InChIKeyRFPVDJDMSMALRC-UHFFFAOYSA-N
XLogP1.91
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-acetyloxyethyl)triazirin-1-ium-1-yl]ethyl acetate;benzene?
The IUPAC name of 2-[1-(2-acetyloxyethyl)triazirin-1-ium-1-yl]ethyl acetate;benzene (CID 21297812) is 2-[1-(2-acetyloxyethyl)triazirin-1-ium-1-yl]ethyl acetate;benzene.
What is the SMILES notation for 2-[1-(2-acetyloxyethyl)triazirin-1-ium-1-yl]ethyl acetate;benzene?
The canonical SMILES for 2-[1-(2-acetyloxyethyl)triazirin-1-ium-1-yl]ethyl acetate;benzene is CC(=O)OCC[N+]1(CCOC(C)=O)N=N1.c1ccccc1.
What is the InChIKey of 2-[1-(2-acetyloxyethyl)triazirin-1-ium-1-yl]ethyl acetate;benzene?
The InChIKey is RFPVDJDMSMALRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N3O4.C6H6/c1-7(12)14-5-3-11(9-10-11)4-6-15-8(2)13;1-2-4-6-5-3-1/h3-6H2,1-2H3;1-6H/q+1;.
What are the key properties of 2-[1-(2-acetyloxyethyl)triazirin-1-ium-1-yl]ethyl acetate;benzene?
2-[1-(2-acetyloxyethyl)triazirin-1-ium-1-yl]ethyl acetate;benzene has a molecular weight of 294.33 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-acetyloxyethyl)triazirin-1-ium-1-yl]ethyl acetate;benzene is sourced from PubChem (CID 21297812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).