(E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid

C16H11F3N2O3 — CID 68703220

IUPAC(E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid
SMILESCc1cc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n2c1/C=C/C(=O)O
InChIInChI=1S/C16H11F3N2O3/c1-8-6-13-15(24)20-10-7-9(16(17,18)19)2-3-12(10)21(13)11(8)4-5-14(22)23/h2-7H,1H3,(H,20,24)(H,22,23)/b5-4+
InChIKeyVGOXKRQAGXIUSL-SNAWJCMRSA-N
MW336.27 g/mol
LogP3.21
Rot. Bonds2

About (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid

(E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid (PubChem CID 68703220) has the molecular formula C16H11F3N2O3 and a molecular weight of 336.27 g/mol. Its IUPAC name is (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid
PubChem CID68703220
Molecular FormulaC16H11F3N2O3
Molecular Weight336.27 g/mol
Exact Mass336.07
IUPAC Name(E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid
SMILESCc1cc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n2c1/C=C/C(=O)O
InChIInChI=1S/C16H11F3N2O3/c1-8-6-13-15(24)20-10-7-9(16(17,18)19)2-3-12(10)21(13)11(8)4-5-14(22)23/h2-7H,1H3,(H,20,24)(H,22,23)/b5-4+
InChIKeyVGOXKRQAGXIUSL-SNAWJCMRSA-N
XLogP3.21
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.21
H-Bond Donors ≤ 52
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-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid (CID 68703220) is (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid is Cc1cc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n2c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid?
The InChIKey is VGOXKRQAGXIUSL-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H11F3N2O3/c1-8-6-13-15(24)20-10-7-9(16(17,18)19)2-3-12(10)21(13)11(8)4-5-14(22)23/h2-7H,1H3,(H,20,24)(H,22,23)/b5-4+.
What are the key properties of (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid?
(E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid has a molecular weight of 336.27 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid is sourced from PubChem (CID 68703220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).