3-hydroxy-2-(1H-pyrrol-3-yl)cyclobut-2-en-1-one

C8H7NO2 — CID 145128801

IUPAC3-hydroxy-2-(1H-pyrrol-3-yl)cyclobut-2-en-1-one
SMILESO=C1CC(O)=C1c1cc[nH]c1
InChIInChI=1S/C8H7NO2/c10-6-3-7(11)8(6)5-1-2-9-4-5/h1-2,4,9-10H,3H2
InChIKeyVLCPRZZLBIPAJY-UHFFFAOYSA-N
MW149.15 g/mol
LogP1.26
Rot. Bonds1

About 3-hydroxy-2-(1H-pyrrol-3-yl)cyclobut-2-en-1-one

3-hydroxy-2-(1H-pyrrol-3-yl)cyclobut-2-en-1-one (PubChem CID 145128801) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 3-hydroxy-2-(1H-pyrrol-3-yl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(1H-pyrrol-3-yl)cyclobut-2-en-1-one
PubChem CID145128801
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name3-hydroxy-2-(1H-pyrrol-3-yl)cyclobut-2-en-1-one
SMILESO=C1CC(O)=C1c1cc[nH]c1
InChIInChI=1S/C8H7NO2/c10-6-3-7(11)8(6)5-1-2-9-4-5/h1-2,4,9-10H,3H2
InChIKeyVLCPRZZLBIPAJY-UHFFFAOYSA-N
XLogP1.26
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1H-pyrrol-3-yl)cyclobut-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(1H-pyrrol-3-yl)cyclobut-2-en-1-one (CID 145128801) is 3-hydroxy-2-(1H-pyrrol-3-yl)cyclobut-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(1H-pyrrol-3-yl)cyclobut-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(1H-pyrrol-3-yl)cyclobut-2-en-1-one is O=C1CC(O)=C1c1cc[nH]c1.
What is the InChIKey of 3-hydroxy-2-(1H-pyrrol-3-yl)cyclobut-2-en-1-one?
The InChIKey is VLCPRZZLBIPAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c10-6-3-7(11)8(6)5-1-2-9-4-5/h1-2,4,9-10H,3H2.
What are the key properties of 3-hydroxy-2-(1H-pyrrol-3-yl)cyclobut-2-en-1-one?
3-hydroxy-2-(1H-pyrrol-3-yl)cyclobut-2-en-1-one has a molecular weight of 149.15 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1H-pyrrol-3-yl)cyclobut-2-en-1-one is sourced from PubChem (CID 145128801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).