1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrole-2,5-diol

C11H7F3N2O4 — CID 91282788

IUPAC1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrole-2,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)ccc2O)cc1C(F)(F)F
InChIInChI=1S/C11H7F3N2O4/c12-11(13,14)7-5-6(1-2-8(7)16(19)20)15-9(17)3-4-10(15)18/h1-5,17-18H
InChIKeyCGMBOGMOPKBBJK-UHFFFAOYSA-N
MW288.18 g/mol
LogP2.82
Rot. Bonds2

About 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrole-2,5-diol

1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrole-2,5-diol (PubChem CID 91282788) has the molecular formula C11H7F3N2O4 and a molecular weight of 288.18 g/mol. Its IUPAC name is 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrole-2,5-diol
PubChem CID91282788
Molecular FormulaC11H7F3N2O4
Molecular Weight288.18 g/mol
Exact Mass288.04
IUPAC Name1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrole-2,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)ccc2O)cc1C(F)(F)F
InChIInChI=1S/C11H7F3N2O4/c12-11(13,14)7-5-6(1-2-8(7)16(19)20)15-9(17)3-4-10(15)18/h1-5,17-18H
InChIKeyCGMBOGMOPKBBJK-UHFFFAOYSA-N
XLogP2.82
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
The IUPAC name of 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrole-2,5-diol (CID 91282788) is 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrole-2,5-diol is O=[N+]([O-])c1ccc(-n2c(O)ccc2O)cc1C(F)(F)F.
What is the InChIKey of 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
The InChIKey is CGMBOGMOPKBBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O4/c12-11(13,14)7-5-6(1-2-8(7)16(19)20)15-9(17)3-4-10(15)18/h1-5,17-18H.
What are the key properties of 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrole-2,5-diol has a molecular weight of 288.18 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrole-2,5-diol is sourced from PubChem (CID 91282788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).