3-ethenyl-3H-pyrrol-2-olate

C6H6NO- — CID 18417985

IUPAC3-ethenyl-3H-pyrrol-2-olate
SMILESC=CC1C=CN=C1[O-]
InChIInChI=1S/C6H7NO/c1-2-5-3-4-7-6(5)8/h2-5H,1H2,(H,7,8)/p-1
InChIKeyTWBYJJWSNXDRCJ-UHFFFAOYSA-M
MW108.12 g/mol
LogP0.07
Rot. Bonds1

About 3-ethenyl-3H-pyrrol-2-olate

3-ethenyl-3H-pyrrol-2-olate (PubChem CID 18417985) has the molecular formula C6H6NO- and a molecular weight of 108.12 g/mol. Its IUPAC name is 3-ethenyl-3H-pyrrol-2-olate.

Molecular Properties

Compound Name3-ethenyl-3H-pyrrol-2-olate
PubChem CID18417985
Molecular FormulaC6H6NO-
Molecular Weight108.12 g/mol
Exact Mass108.05
IUPAC Name3-ethenyl-3H-pyrrol-2-olate
SMILESC=CC1C=CN=C1[O-]
InChIInChI=1S/C6H7NO/c1-2-5-3-4-7-6(5)8/h2-5H,1H2,(H,7,8)/p-1
InChIKeyTWBYJJWSNXDRCJ-UHFFFAOYSA-M
XLogP0.07
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.12
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-3H-pyrrol-2-olate?
The IUPAC name of 3-ethenyl-3H-pyrrol-2-olate (CID 18417985) is 3-ethenyl-3H-pyrrol-2-olate.
What is the SMILES notation for 3-ethenyl-3H-pyrrol-2-olate?
The canonical SMILES for 3-ethenyl-3H-pyrrol-2-olate is C=CC1C=CN=C1[O-].
What is the InChIKey of 3-ethenyl-3H-pyrrol-2-olate?
The InChIKey is TWBYJJWSNXDRCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO/c1-2-5-3-4-7-6(5)8/h2-5H,1H2,(H,7,8)/p-1.
What are the key properties of 3-ethenyl-3H-pyrrol-2-olate?
3-ethenyl-3H-pyrrol-2-olate has a molecular weight of 108.12 g/mol, XLogP of 0.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3H-pyrrol-2-olate is sourced from PubChem (CID 18417985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).