ethyl 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

C17H12ClN5O4 — CID 10992653

IUPACethyl 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(Cl)c(-n4ccc(C=O)c4)cc3n2n1
InChIInChI=1S/C17H12ClN5O4/c1-2-27-17(26)14-20-15-16(25)19-11-5-10(18)12(6-13(11)23(15)21-14)22-4-3-9(7-22)8-24/h3-8H,2H2,1H3,(H,19,25)
InChIKeyWOAYPTAVBXESLH-UHFFFAOYSA-N
MW385.77 g/mol
LogP2.00
Rot. Bonds4

About ethyl 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

ethyl 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (PubChem CID 10992653) has the molecular formula C17H12ClN5O4 and a molecular weight of 385.77 g/mol. Its IUPAC name is ethyl 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
PubChem CID10992653
Molecular FormulaC17H12ClN5O4
Molecular Weight385.77 g/mol
Exact Mass385.06
IUPAC Nameethyl 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(Cl)c(-n4ccc(C=O)c4)cc3n2n1
InChIInChI=1S/C17H12ClN5O4/c1-2-27-17(26)14-20-15-16(25)19-11-5-10(18)12(6-13(11)23(15)21-14)22-4-3-9(7-22)8-24/h3-8H,2H2,1H3,(H,19,25)
InChIKeyWOAYPTAVBXESLH-UHFFFAOYSA-N
XLogP2.00
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (CID 10992653) is ethyl 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is CCOC(=O)c1nc2c(=O)[nH]c3cc(Cl)c(-n4ccc(C=O)c4)cc3n2n1.
What is the InChIKey of ethyl 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The InChIKey is WOAYPTAVBXESLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O4/c1-2-27-17(26)14-20-15-16(25)19-11-5-10(18)12(6-13(11)23(15)21-14)22-4-3-9(7-22)8-24/h3-8H,2H2,1H3,(H,19,25).
What are the key properties of ethyl 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
ethyl 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate has a molecular weight of 385.77 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 10992653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).