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

C16H11F3N2O3 — CID 68705063

IUPAC3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)n2c1c(=O)[nH]c1cc(C(F)(F)F)ccc12
InChIInChI=1S/C16H11F3N2O3/c1-8-6-10(3-5-13(22)23)21-12-4-2-9(16(17,18)19)7-11(12)20-15(24)14(8)21/h2-7H,1H3,(H,20,24)(H,22,23)
InChIKeySNUQKQNEAQXPSZ-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.21
Rot. Bonds2

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

3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid (PubChem CID 68705063) has the molecular formula C16H11F3N2O3 and a molecular weight of 336.27 g/mol. Its IUPAC name is 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid
PubChem CID68705063
Molecular FormulaC16H11F3N2O3
Molecular Weight336.27 g/mol
Exact Mass336.07
IUPAC Name3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)n2c1c(=O)[nH]c1cc(C(F)(F)F)ccc12
InChIInChI=1S/C16H11F3N2O3/c1-8-6-10(3-5-13(22)23)21-12-4-2-9(16(17,18)19)7-11(12)20-15(24)14(8)21/h2-7H,1H3,(H,20,24)(H,22,23)
InChIKeySNUQKQNEAQXPSZ-UHFFFAOYSA-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 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid (CID 68705063) is 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)n2c1c(=O)[nH]c1cc(C(F)(F)F)ccc12.
What is the InChIKey of 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid?
The InChIKey is SNUQKQNEAQXPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3/c1-8-6-10(3-5-13(22)23)21-12-4-2-9(16(17,18)19)7-11(12)20-15(24)14(8)21/h2-7H,1H3,(H,20,24)(H,22,23).
What are the key properties of 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid?
3-[3-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 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid is sourced from PubChem (CID 68705063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).