4-(azidomethyl)-1-methylpyrrole-2-carbonitrile

C7H7N5 — CID 22715993

IUPAC4-(azidomethyl)-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CN=[N+]=[N-])cc1C#N
InChIInChI=1S/C7H7N5/c1-12-5-6(4-10-11-9)2-7(12)3-8/h2,5H,4H2,1H3
InChIKeyAPONOICBYQZKEF-UHFFFAOYSA-N
MW161.17 g/mol
LogP1.71
Rot. Bonds2

About 4-(azidomethyl)-1-methylpyrrole-2-carbonitrile

4-(azidomethyl)-1-methylpyrrole-2-carbonitrile (PubChem CID 22715993) has the molecular formula C7H7N5 and a molecular weight of 161.17 g/mol. Its IUPAC name is 4-(azidomethyl)-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-(azidomethyl)-1-methylpyrrole-2-carbonitrile
PubChem CID22715993
Molecular FormulaC7H7N5
Molecular Weight161.17 g/mol
Exact Mass161.07
IUPAC Name4-(azidomethyl)-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CN=[N+]=[N-])cc1C#N
InChIInChI=1S/C7H7N5/c1-12-5-6(4-10-11-9)2-7(12)3-8/h2,5H,4H2,1H3
InChIKeyAPONOICBYQZKEF-UHFFFAOYSA-N
XLogP1.71
TPSA77.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.17
LogP ≤ 51.71
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_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-(azidomethyl)-1-methylpyrrole-2-carbonitrile (CID 22715993) is 4-(azidomethyl)-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-(azidomethyl)-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-(azidomethyl)-1-methylpyrrole-2-carbonitrile is Cn1cc(CN=[N+]=[N-])cc1C#N.
What is the InChIKey of 4-(azidomethyl)-1-methylpyrrole-2-carbonitrile?
The InChIKey is APONOICBYQZKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5/c1-12-5-6(4-10-11-9)2-7(12)3-8/h2,5H,4H2,1H3.
What are the key properties of 4-(azidomethyl)-1-methylpyrrole-2-carbonitrile?
4-(azidomethyl)-1-methylpyrrole-2-carbonitrile has a molecular weight of 161.17 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 22715993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).