(E)-3-[4-oxo-7-(trifluoromethyl)-9aH-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid

C15H9F3N2O3 — CID 90654193

IUPAC(E)-3-[4-oxo-7-(trifluoromethyl)-9aH-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2n1C1C=CC(C(F)(F)F)=CC1=NC2=O
InChIInChI=1S/C15H9F3N2O3/c16-15(17,18)8-1-4-11-10(7-8)19-14(23)12-5-2-9(20(11)12)3-6-13(21)22/h1-7,11H,(H,21,22)/b6-3+
InChIKeyLGMXUFXJGNAKMD-ZZXKWVIFSA-N
MW322.24 g/mol
LogP2.78
Rot. Bonds2

About (E)-3-[4-oxo-7-(trifluoromethyl)-9aH-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid

(E)-3-[4-oxo-7-(trifluoromethyl)-9aH-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid (PubChem CID 90654193) has the molecular formula C15H9F3N2O3 and a molecular weight of 322.24 g/mol. Its IUPAC name is (E)-3-[4-oxo-7-(trifluoromethyl)-9aH-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-oxo-7-(trifluoromethyl)-9aH-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid
PubChem CID90654193
Molecular FormulaC15H9F3N2O3
Molecular Weight322.24 g/mol
Exact Mass322.06
IUPAC Name(E)-3-[4-oxo-7-(trifluoromethyl)-9aH-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2n1C1C=CC(C(F)(F)F)=CC1=NC2=O
InChIInChI=1S/C15H9F3N2O3/c16-15(17,18)8-1-4-11-10(7-8)19-14(23)12-5-2-9(20(11)12)3-6-13(21)22/h1-7,11H,(H,21,22)/b6-3+
InChIKeyLGMXUFXJGNAKMD-ZZXKWVIFSA-N
XLogP2.78
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-oxo-7-(trifluoromethyl)-9aH-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-oxo-7-(trifluoromethyl)-9aH-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid (CID 90654193) is (E)-3-[4-oxo-7-(trifluoromethyl)-9aH-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-oxo-7-(trifluoromethyl)-9aH-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-oxo-7-(trifluoromethyl)-9aH-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc2n1C1C=CC(C(F)(F)F)=CC1=NC2=O.
What is the InChIKey of (E)-3-[4-oxo-7-(trifluoromethyl)-9aH-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid?
The InChIKey is LGMXUFXJGNAKMD-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H9F3N2O3/c16-15(17,18)8-1-4-11-10(7-8)19-14(23)12-5-2-9(20(11)12)3-6-13(21)22/h1-7,11H,(H,21,22)/b6-3+.
What are the key properties of (E)-3-[4-oxo-7-(trifluoromethyl)-9aH-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid?
(E)-3-[4-oxo-7-(trifluoromethyl)-9aH-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid has a molecular weight of 322.24 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-oxo-7-(trifluoromethyl)-9aH-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid is sourced from PubChem (CID 90654193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).