3-(1H-pyrrol-2-yl)cyclobut-3-ene-1,2-dione

C8H5NO2 — CID 90887214

IUPAC3-(1H-pyrrol-2-yl)cyclobut-3-ene-1,2-dione
SMILESO=c1cc(-c2ccc[nH]2)c1=O
InChIInChI=1S/C8H5NO2/c10-7-4-5(8(7)11)6-2-1-3-9-6/h1-4,9H
InChIKeySSBLMBYPGQUJGC-UHFFFAOYSA-N
MW147.13 g/mol
LogP0.28
Rot. Bonds1

About 3-(1H-pyrrol-2-yl)cyclobut-3-ene-1,2-dione

3-(1H-pyrrol-2-yl)cyclobut-3-ene-1,2-dione (PubChem CID 90887214) has the molecular formula C8H5NO2 and a molecular weight of 147.13 g/mol. Its IUPAC name is 3-(1H-pyrrol-2-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(1H-pyrrol-2-yl)cyclobut-3-ene-1,2-dione
PubChem CID90887214
Molecular FormulaC8H5NO2
Molecular Weight147.13 g/mol
Exact Mass147.03
IUPAC Name3-(1H-pyrrol-2-yl)cyclobut-3-ene-1,2-dione
SMILESO=c1cc(-c2ccc[nH]2)c1=O
InChIInChI=1S/C8H5NO2/c10-7-4-5(8(7)11)6-2-1-3-9-6/h1-4,9H
InChIKeySSBLMBYPGQUJGC-UHFFFAOYSA-N
XLogP0.28
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrol-2-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(1H-pyrrol-2-yl)cyclobut-3-ene-1,2-dione (CID 90887214) is 3-(1H-pyrrol-2-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(1H-pyrrol-2-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(1H-pyrrol-2-yl)cyclobut-3-ene-1,2-dione is O=c1cc(-c2ccc[nH]2)c1=O.
What is the InChIKey of 3-(1H-pyrrol-2-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is SSBLMBYPGQUJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2/c10-7-4-5(8(7)11)6-2-1-3-9-6/h1-4,9H.
What are the key properties of 3-(1H-pyrrol-2-yl)cyclobut-3-ene-1,2-dione?
3-(1H-pyrrol-2-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 147.13 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrol-2-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 90887214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).