1-pyrrol-2-ylideneethanolate

C6H6NO- — CID 101455048

IUPAC1-pyrrol-2-ylideneethanolate
SMILESCC([O-])=C1C=CC=N1
InChIInChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,8H,1H3/p-1
InChIKeyAXWKQJVQMWJJTI-UHFFFAOYSA-M
MW108.12 g/mol
LogP0.22
Rot. Bonds

About 1-pyrrol-2-ylideneethanolate

1-pyrrol-2-ylideneethanolate (PubChem CID 101455048) has the molecular formula C6H6NO- and a molecular weight of 108.12 g/mol. Its IUPAC name is 1-pyrrol-2-ylideneethanolate.

Molecular Properties

Compound Name1-pyrrol-2-ylideneethanolate
PubChem CID101455048
Molecular FormulaC6H6NO-
Molecular Weight108.12 g/mol
Exact Mass108.05
IUPAC Name1-pyrrol-2-ylideneethanolate
SMILESCC([O-])=C1C=CC=N1
InChIInChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,8H,1H3/p-1
InChIKeyAXWKQJVQMWJJTI-UHFFFAOYSA-M
XLogP0.22
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.12
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Carbonylazole
CID 12913532
2-Ethenylidenepyrrole
CID 15272976
(Z)-pyrrol-2-ylidenemethanolate
CID 19023023
Pyrrol-2-ylidenemethanolate
CID 73509103
(E)-pyrrol-2-ylidenemethanolate
CID 134856700
2-Ethylidenepyrrole
CID 54219721
ZINC pyrrol-2-ylidenemethanediolate
CID 25022578
Potassium 1-pyrrol-2-ylideneethanolate
CID 101202740
CID 132563427
CID 132563427
CID 176450147
CID 176450147

Frequently Asked Questions

What is the IUPAC name of 1-pyrrol-2-ylideneethanolate?
The IUPAC name of 1-pyrrol-2-ylideneethanolate (CID 101455048) is 1-pyrrol-2-ylideneethanolate.
What is the SMILES notation for 1-pyrrol-2-ylideneethanolate?
The canonical SMILES for 1-pyrrol-2-ylideneethanolate is CC([O-])=C1C=CC=N1.
What is the InChIKey of 1-pyrrol-2-ylideneethanolate?
The InChIKey is AXWKQJVQMWJJTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,8H,1H3/p-1.
What are the key properties of 1-pyrrol-2-ylideneethanolate?
1-pyrrol-2-ylideneethanolate has a molecular weight of 108.12 g/mol, XLogP of 0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrol-2-ylideneethanolate is sourced from PubChem (CID 101455048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).