3-(azidomethoxy)-1-benzylpyrazin-1-ium

C12H12N5O+ — CID 139736349

IUPAC3-(azidomethoxy)-1-benzylpyrazin-1-ium
SMILES[N-]=[N+]=NCOc1c[n+](Cc2ccccc2)ccn1
InChIInChI=1S/C12H12N5O/c13-16-15-10-18-12-9-17(7-6-14-12)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2/q+1
InChIKeyXNDMMGNIXMHUIW-UHFFFAOYSA-N
MW242.26 g/mol
LogP2.06
Rot. Bonds5

About 3-(azidomethoxy)-1-benzylpyrazin-1-ium

3-(azidomethoxy)-1-benzylpyrazin-1-ium (PubChem CID 139736349) has the molecular formula C12H12N5O+ and a molecular weight of 242.26 g/mol. Its IUPAC name is 3-(azidomethoxy)-1-benzylpyrazin-1-ium.

Molecular Properties

Compound Name3-(azidomethoxy)-1-benzylpyrazin-1-ium
PubChem CID139736349
Molecular FormulaC12H12N5O+
Molecular Weight242.26 g/mol
Exact Mass242.10
IUPAC Name3-(azidomethoxy)-1-benzylpyrazin-1-ium
SMILES[N-]=[N+]=NCOc1c[n+](Cc2ccccc2)ccn1
InChIInChI=1S/C12H12N5O/c13-16-15-10-18-12-9-17(7-6-14-12)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2/q+1
InChIKeyXNDMMGNIXMHUIW-UHFFFAOYSA-N
XLogP2.06
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 52.06
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_1', '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-(azidomethoxy)-1-benzylpyrazin-1-ium?
The IUPAC name of 3-(azidomethoxy)-1-benzylpyrazin-1-ium (CID 139736349) is 3-(azidomethoxy)-1-benzylpyrazin-1-ium.
What is the SMILES notation for 3-(azidomethoxy)-1-benzylpyrazin-1-ium?
The canonical SMILES for 3-(azidomethoxy)-1-benzylpyrazin-1-ium is [N-]=[N+]=NCOc1c[n+](Cc2ccccc2)ccn1.
What is the InChIKey of 3-(azidomethoxy)-1-benzylpyrazin-1-ium?
The InChIKey is XNDMMGNIXMHUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N5O/c13-16-15-10-18-12-9-17(7-6-14-12)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2/q+1.
What are the key properties of 3-(azidomethoxy)-1-benzylpyrazin-1-ium?
3-(azidomethoxy)-1-benzylpyrazin-1-ium has a molecular weight of 242.26 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethoxy)-1-benzylpyrazin-1-ium is sourced from PubChem (CID 139736349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).