benzyl N-diazocarbamate

C8H7N3O2 — CID 11126814

IUPACbenzyl N-diazocarbamate
SMILES[N-]=[N+]=NC(=O)OCc1ccccc1
InChIInChI=1S/C8H7N3O2/c9-11-10-8(12)13-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyVYPKVJUNYSEWKB-UHFFFAOYSA-N
MW177.16 g/mol
LogP2.63
Rot. Bonds2

About benzyl N-diazocarbamate

benzyl N-diazocarbamate (PubChem CID 11126814) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is benzyl N-diazocarbamate.

Molecular Properties

Compound Namebenzyl N-diazocarbamate
PubChem CID11126814
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Namebenzyl N-diazocarbamate
SMILES[N-]=[N+]=NC(=O)OCc1ccccc1
InChIInChI=1S/C8H7N3O2/c9-11-10-8(12)13-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyVYPKVJUNYSEWKB-UHFFFAOYSA-N
XLogP2.63
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 benzyl N-diazocarbamate?
The IUPAC name of benzyl N-diazocarbamate (CID 11126814) is benzyl N-diazocarbamate.
What is the SMILES notation for benzyl N-diazocarbamate?
The canonical SMILES for benzyl N-diazocarbamate is [N-]=[N+]=NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-diazocarbamate?
The InChIKey is VYPKVJUNYSEWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c9-11-10-8(12)13-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of benzyl N-diazocarbamate?
benzyl N-diazocarbamate has a molecular weight of 177.16 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-diazocarbamate is sourced from PubChem (CID 11126814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).