(2,5-dihydroxypyrrol-1-yl) 2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate

C12H10F4N2O4 — CID 123254720

IUPAC(2,5-dihydroxypyrrol-1-yl) 2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate
SMILESCNC1C(F)=C(F)C(C(=O)On2c(O)ccc2O)=C(F)C1F
InChIInChI=1S/C12H10F4N2O4/c1-17-11-9(15)7(13)6(8(14)10(11)16)12(21)22-18-4(19)2-3-5(18)20/h2-3,9,11,17,19-20H,1H3
InChIKeyYBRFBQHECKNMHY-UHFFFAOYSA-N
MW322.21 g/mol
LogP1.17
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate

(2,5-dihydroxypyrrol-1-yl) 2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 123254720) has the molecular formula C12H10F4N2O4 and a molecular weight of 322.21 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate
PubChem CID123254720
Molecular FormulaC12H10F4N2O4
Molecular Weight322.21 g/mol
Exact Mass322.06
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate
SMILESCNC1C(F)=C(F)C(C(=O)On2c(O)ccc2O)=C(F)C1F
InChIInChI=1S/C12H10F4N2O4/c1-17-11-9(15)7(13)6(8(14)10(11)16)12(21)22-18-4(19)2-3-5(18)20/h2-3,9,11,17,19-20H,1H3
InChIKeyYBRFBQHECKNMHY-UHFFFAOYSA-N
XLogP1.17
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate (CID 123254720) is (2,5-dihydroxypyrrol-1-yl) 2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate is CNC1C(F)=C(F)C(C(=O)On2c(O)ccc2O)=C(F)C1F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is YBRFBQHECKNMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2O4/c1-17-11-9(15)7(13)6(8(14)10(11)16)12(21)22-18-4(19)2-3-5(18)20/h2-3,9,11,17,19-20H,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 322.21 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 123254720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).