3-(azidomethyl)-1H-pyrrole

C5H6N4 — CID 150253677

IUPAC3-(azidomethyl)-1H-pyrrole
SMILES[N-]=[N+]=NCc1cc[nH]c1
InChIInChI=1S/C5H6N4/c6-9-8-4-5-1-2-7-3-5/h1-3,7H,4H2
InChIKeyGACJIFIQTAIPHP-UHFFFAOYSA-N
MW122.13 g/mol
LogP1.83
Rot. Bonds2

About 3-(azidomethyl)-1H-pyrrole

3-(azidomethyl)-1H-pyrrole (PubChem CID 150253677) has the molecular formula C5H6N4 and a molecular weight of 122.13 g/mol. Its IUPAC name is 3-(azidomethyl)-1H-pyrrole.

Molecular Properties

Compound Name3-(azidomethyl)-1H-pyrrole
PubChem CID150253677
Molecular FormulaC5H6N4
Molecular Weight122.13 g/mol
Exact Mass122.06
IUPAC Name3-(azidomethyl)-1H-pyrrole
SMILES[N-]=[N+]=NCc1cc[nH]c1
InChIInChI=1S/C5H6N4/c6-9-8-4-5-1-2-7-3-5/h1-3,7H,4H2
InChIKeyGACJIFIQTAIPHP-UHFFFAOYSA-N
XLogP1.83
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(azidomethyl)-1H-pyrrole?
The IUPAC name of 3-(azidomethyl)-1H-pyrrole (CID 150253677) is 3-(azidomethyl)-1H-pyrrole.
What is the SMILES notation for 3-(azidomethyl)-1H-pyrrole?
The canonical SMILES for 3-(azidomethyl)-1H-pyrrole is [N-]=[N+]=NCc1cc[nH]c1.
What is the InChIKey of 3-(azidomethyl)-1H-pyrrole?
The InChIKey is GACJIFIQTAIPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4/c6-9-8-4-5-1-2-7-3-5/h1-3,7H,4H2.
What are the key properties of 3-(azidomethyl)-1H-pyrrole?
3-(azidomethyl)-1H-pyrrole has a molecular weight of 122.13 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-1H-pyrrole is sourced from PubChem (CID 150253677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).