2H-pyrrol-5-ylmethanimine

C5H6N2 — CID 123535916

IUPAC2H-pyrrol-5-ylmethanimine
SMILES[H]/N=C/C1=NCC=C1
InChIInChI=1S/C5H6N2/c6-4-5-2-1-3-7-5/h1-2,4,6H,3H2/b6-4+
InChIKeyVGCFEHSZONSPGK-GQCTYLIASA-N
MW94.12 g/mol
LogP0.65
Rot. Bonds1

About 2H-pyrrol-5-ylmethanimine

2H-pyrrol-5-ylmethanimine (PubChem CID 123535916) has the molecular formula C5H6N2 and a molecular weight of 94.12 g/mol. Its IUPAC name is 2H-pyrrol-5-ylmethanimine.

Molecular Properties

Compound Name2H-pyrrol-5-ylmethanimine
PubChem CID123535916
Molecular FormulaC5H6N2
Molecular Weight94.12 g/mol
Exact Mass94.05
IUPAC Name2H-pyrrol-5-ylmethanimine
SMILES[H]/N=C/C1=NCC=C1
InChIInChI=1S/C5H6N2/c6-4-5-2-1-3-7-5/h1-2,4,6H,3H2/b6-4+
InChIKeyVGCFEHSZONSPGK-GQCTYLIASA-N
XLogP0.65
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.12
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-pyrrol-5-ylmethanimine?
The IUPAC name of 2H-pyrrol-5-ylmethanimine (CID 123535916) is 2H-pyrrol-5-ylmethanimine.
What is the SMILES notation for 2H-pyrrol-5-ylmethanimine?
The canonical SMILES for 2H-pyrrol-5-ylmethanimine is [H]/N=C/C1=NCC=C1.
What is the InChIKey of 2H-pyrrol-5-ylmethanimine?
The InChIKey is VGCFEHSZONSPGK-GQCTYLIASA-N. The full InChI is InChI=1S/C5H6N2/c6-4-5-2-1-3-7-5/h1-2,4,6H,3H2/b6-4+.
What are the key properties of 2H-pyrrol-5-ylmethanimine?
2H-pyrrol-5-ylmethanimine has a molecular weight of 94.12 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyrrol-5-ylmethanimine is sourced from PubChem (CID 123535916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).