pyrrol-3-imine

C4H4N2 — CID 90911343

IUPACpyrrol-3-imine
SMILES[H]/N=C1\C=CN=C1
InChIInChI=1S/C4H4N2/c5-4-1-2-6-3-4/h1-3,5H/b5-4+
InChIKeyYJQYUVPHVYYUDK-SNAWJCMRSA-N
MW80.09 g/mol
LogP0.60
Rot. Bonds

About pyrrol-3-imine

pyrrol-3-imine (PubChem CID 90911343) has the molecular formula C4H4N2 and a molecular weight of 80.09 g/mol. Its IUPAC name is pyrrol-3-imine.

Molecular Properties

Compound Namepyrrol-3-imine
PubChem CID90911343
Molecular FormulaC4H4N2
Molecular Weight80.09 g/mol
Exact Mass80.04
IUPAC Namepyrrol-3-imine
SMILES[H]/N=C1\C=CN=C1
InChIInChI=1S/C4H4N2/c5-4-1-2-6-3-4/h1-3,5H/b5-4+
InChIKeyYJQYUVPHVYYUDK-SNAWJCMRSA-N
XLogP0.60
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50080.09
LogP ≤ 50.60
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 pyrrol-3-imine?
The IUPAC name of pyrrol-3-imine (CID 90911343) is pyrrol-3-imine.
What is the SMILES notation for pyrrol-3-imine?
The canonical SMILES for pyrrol-3-imine is [H]/N=C1\C=CN=C1.
What is the InChIKey of pyrrol-3-imine?
The InChIKey is YJQYUVPHVYYUDK-SNAWJCMRSA-N. The full InChI is InChI=1S/C4H4N2/c5-4-1-2-6-3-4/h1-3,5H/b5-4+.
What are the key properties of pyrrol-3-imine?
pyrrol-3-imine has a molecular weight of 80.09 g/mol, XLogP of 0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrol-3-imine is sourced from PubChem (CID 90911343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).