3-(8-chloro-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl)propanal

C15H13ClN2O2 — CID 89151671

IUPAC3-(8-chloro-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl)propanal
SMILESCc1cc2c(=O)[nH]c3ccc(Cl)cc3n2c1CCC=O
InChIInChI=1S/C15H13ClN2O2/c1-9-7-14-15(20)17-11-5-4-10(16)8-13(11)18(14)12(9)3-2-6-19/h4-8H,2-3H2,1H3,(H,17,20)
InChIKeyLTAVAPUBRAIGHY-UHFFFAOYSA-N
MW288.73 g/mol
LogP2.87
Rot. Bonds3

About 3-(8-chloro-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl)propanal

3-(8-chloro-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl)propanal (PubChem CID 89151671) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 3-(8-chloro-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl)propanal.

Molecular Properties

Compound Name3-(8-chloro-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl)propanal
PubChem CID89151671
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name3-(8-chloro-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl)propanal
SMILESCc1cc2c(=O)[nH]c3ccc(Cl)cc3n2c1CCC=O
InChIInChI=1S/C15H13ClN2O2/c1-9-7-14-15(20)17-11-5-4-10(16)8-13(11)18(14)12(9)3-2-6-19/h4-8H,2-3H2,1H3,(H,17,20)
InChIKeyLTAVAPUBRAIGHY-UHFFFAOYSA-N
XLogP2.87
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl)propanal?
The IUPAC name of 3-(8-chloro-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl)propanal (CID 89151671) is 3-(8-chloro-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl)propanal.
What is the SMILES notation for 3-(8-chloro-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl)propanal?
The canonical SMILES for 3-(8-chloro-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl)propanal is Cc1cc2c(=O)[nH]c3ccc(Cl)cc3n2c1CCC=O.
What is the InChIKey of 3-(8-chloro-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl)propanal?
The InChIKey is LTAVAPUBRAIGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c1-9-7-14-15(20)17-11-5-4-10(16)8-13(11)18(14)12(9)3-2-6-19/h4-8H,2-3H2,1H3,(H,17,20).
What are the key properties of 3-(8-chloro-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl)propanal?
3-(8-chloro-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl)propanal has a molecular weight of 288.73 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl)propanal is sourced from PubChem (CID 89151671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).