3-hydroxy-4-(5-methyl-1H-pyrrol-3-yl)cyclobut-3-ene-1,2-dione

C9H7NO3 — CID 126728228

IUPAC3-hydroxy-4-(5-methyl-1H-pyrrol-3-yl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(-c2c(O)c(=O)c2=O)c[nH]1
InChIInChI=1S/C9H7NO3/c1-4-2-5(3-10-4)6-7(11)9(13)8(6)12/h2-3,10-11H,1H3
InChIKeyHXDUYWLXBXDJQA-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.29
Rot. Bonds1

About 3-hydroxy-4-(5-methyl-1H-pyrrol-3-yl)cyclobut-3-ene-1,2-dione

3-hydroxy-4-(5-methyl-1H-pyrrol-3-yl)cyclobut-3-ene-1,2-dione (PubChem CID 126728228) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 3-hydroxy-4-(5-methyl-1H-pyrrol-3-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-4-(5-methyl-1H-pyrrol-3-yl)cyclobut-3-ene-1,2-dione
PubChem CID126728228
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name3-hydroxy-4-(5-methyl-1H-pyrrol-3-yl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(-c2c(O)c(=O)c2=O)c[nH]1
InChIInChI=1S/C9H7NO3/c1-4-2-5(3-10-4)6-7(11)9(13)8(6)12/h2-3,10-11H,1H3
InChIKeyHXDUYWLXBXDJQA-UHFFFAOYSA-N
XLogP0.29
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(5-methyl-1H-pyrrol-3-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hydroxy-4-(5-methyl-1H-pyrrol-3-yl)cyclobut-3-ene-1,2-dione (CID 126728228) is 3-hydroxy-4-(5-methyl-1H-pyrrol-3-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hydroxy-4-(5-methyl-1H-pyrrol-3-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hydroxy-4-(5-methyl-1H-pyrrol-3-yl)cyclobut-3-ene-1,2-dione is Cc1cc(-c2c(O)c(=O)c2=O)c[nH]1.
What is the InChIKey of 3-hydroxy-4-(5-methyl-1H-pyrrol-3-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is HXDUYWLXBXDJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-4-2-5(3-10-4)6-7(11)9(13)8(6)12/h2-3,10-11H,1H3.
What are the key properties of 3-hydroxy-4-(5-methyl-1H-pyrrol-3-yl)cyclobut-3-ene-1,2-dione?
3-hydroxy-4-(5-methyl-1H-pyrrol-3-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 177.16 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(5-methyl-1H-pyrrol-3-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 126728228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).