propan-2-yl N-diazocarbamate

C4H7N3O2 — CID 15155146

IUPACpropan-2-yl N-diazocarbamate
SMILESCC(C)OC(=O)N=[N+]=[N-]
InChIInChI=1S/C4H7N3O2/c1-3(2)9-4(8)6-7-5/h3H,1-2H3
InChIKeyFYVYLSOHKMRKDT-UHFFFAOYSA-N
MW129.12 g/mol
LogP1.84
Rot. Bonds1

About propan-2-yl N-diazocarbamate

propan-2-yl N-diazocarbamate (PubChem CID 15155146) has the molecular formula C4H7N3O2 and a molecular weight of 129.12 g/mol. Its IUPAC name is propan-2-yl N-diazocarbamate.

Molecular Properties

Compound Namepropan-2-yl N-diazocarbamate
PubChem CID15155146
Molecular FormulaC4H7N3O2
Molecular Weight129.12 g/mol
Exact Mass129.05
IUPAC Namepropan-2-yl N-diazocarbamate
SMILESCC(C)OC(=O)N=[N+]=[N-]
InChIInChI=1S/C4H7N3O2/c1-3(2)9-4(8)6-7-5/h3H,1-2H3
InChIKeyFYVYLSOHKMRKDT-UHFFFAOYSA-N
XLogP1.84
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 51.84
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 propan-2-yl N-diazocarbamate?
The IUPAC name of propan-2-yl N-diazocarbamate (CID 15155146) is propan-2-yl N-diazocarbamate.
What is the SMILES notation for propan-2-yl N-diazocarbamate?
The canonical SMILES for propan-2-yl N-diazocarbamate is CC(C)OC(=O)N=[N+]=[N-].
What is the InChIKey of propan-2-yl N-diazocarbamate?
The InChIKey is FYVYLSOHKMRKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O2/c1-3(2)9-4(8)6-7-5/h3H,1-2H3.
What are the key properties of propan-2-yl N-diazocarbamate?
propan-2-yl N-diazocarbamate has a molecular weight of 129.12 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-diazocarbamate is sourced from PubChem (CID 15155146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).