3-hydroxy-2,4-bis(1H-pyrrol-3-yl)cyclobut-2-en-1-one

C12H10N2O2 — CID 139469774

IUPAC3-hydroxy-2,4-bis(1H-pyrrol-3-yl)cyclobut-2-en-1-one
SMILESO=C1C(c2cc[nH]c2)=C(O)C1c1cc[nH]c1
InChIInChI=1S/C12H10N2O2/c15-11-9(7-1-3-13-5-7)12(16)10(11)8-2-4-14-6-8/h1-6,9,13-15H
InChIKeyRCLXMRILBGVYDG-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.98
Rot. Bonds2

About 3-hydroxy-2,4-bis(1H-pyrrol-3-yl)cyclobut-2-en-1-one

3-hydroxy-2,4-bis(1H-pyrrol-3-yl)cyclobut-2-en-1-one (PubChem CID 139469774) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-hydroxy-2,4-bis(1H-pyrrol-3-yl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2,4-bis(1H-pyrrol-3-yl)cyclobut-2-en-1-one
PubChem CID139469774
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name3-hydroxy-2,4-bis(1H-pyrrol-3-yl)cyclobut-2-en-1-one
SMILESO=C1C(c2cc[nH]c2)=C(O)C1c1cc[nH]c1
InChIInChI=1S/C12H10N2O2/c15-11-9(7-1-3-13-5-7)12(16)10(11)8-2-4-14-6-8/h1-6,9,13-15H
InChIKeyRCLXMRILBGVYDG-UHFFFAOYSA-N
XLogP1.98
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,4-bis(1H-pyrrol-3-yl)cyclobut-2-en-1-one?
The IUPAC name of 3-hydroxy-2,4-bis(1H-pyrrol-3-yl)cyclobut-2-en-1-one (CID 139469774) is 3-hydroxy-2,4-bis(1H-pyrrol-3-yl)cyclobut-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2,4-bis(1H-pyrrol-3-yl)cyclobut-2-en-1-one?
The canonical SMILES for 3-hydroxy-2,4-bis(1H-pyrrol-3-yl)cyclobut-2-en-1-one is O=C1C(c2cc[nH]c2)=C(O)C1c1cc[nH]c1.
What is the InChIKey of 3-hydroxy-2,4-bis(1H-pyrrol-3-yl)cyclobut-2-en-1-one?
The InChIKey is RCLXMRILBGVYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c15-11-9(7-1-3-13-5-7)12(16)10(11)8-2-4-14-6-8/h1-6,9,13-15H.
What are the key properties of 3-hydroxy-2,4-bis(1H-pyrrol-3-yl)cyclobut-2-en-1-one?
3-hydroxy-2,4-bis(1H-pyrrol-3-yl)cyclobut-2-en-1-one has a molecular weight of 214.22 g/mol, XLogP of 1.98, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,4-bis(1H-pyrrol-3-yl)cyclobut-2-en-1-one is sourced from PubChem (CID 139469774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).