5-isocyano-3H-pyrrole

C5H4N2 — CID 157469624

IUPAC5-isocyano-3H-pyrrole
SMILES[C-]#[N+]C1=CCC=N1
InChIInChI=1S/C5H4N2/c1-6-5-3-2-4-7-5/h3-4H,2H2
InChIKeyPUEYTIBTAZRDMQ-UHFFFAOYSA-N
MW92.10 g/mol
LogP1.22
Rot. Bonds

About 5-isocyano-3H-pyrrole

5-isocyano-3H-pyrrole (PubChem CID 157469624) has the molecular formula C5H4N2 and a molecular weight of 92.10 g/mol. Its IUPAC name is 5-isocyano-3H-pyrrole.

Molecular Properties

Compound Name5-isocyano-3H-pyrrole
PubChem CID157469624
Molecular FormulaC5H4N2
Molecular Weight92.10 g/mol
Exact Mass92.04
IUPAC Name5-isocyano-3H-pyrrole
SMILES[C-]#[N+]C1=CCC=N1
InChIInChI=1S/C5H4N2/c1-6-5-3-2-4-7-5/h3-4H,2H2
InChIKeyPUEYTIBTAZRDMQ-UHFFFAOYSA-N
XLogP1.22
TPSA16.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.10
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-3H-pyrrole?
The IUPAC name of 5-isocyano-3H-pyrrole (CID 157469624) is 5-isocyano-3H-pyrrole.
What is the SMILES notation for 5-isocyano-3H-pyrrole?
The canonical SMILES for 5-isocyano-3H-pyrrole is [C-]#[N+]C1=CCC=N1.
What is the InChIKey of 5-isocyano-3H-pyrrole?
The InChIKey is PUEYTIBTAZRDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2/c1-6-5-3-2-4-7-5/h3-4H,2H2.
What are the key properties of 5-isocyano-3H-pyrrole?
5-isocyano-3H-pyrrole has a molecular weight of 92.10 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-3H-pyrrole is sourced from PubChem (CID 157469624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).