2-[[3-hydroxy-1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]terephthalic acid

C21H17N5O9 — CID 152774671

IUPAC2-[[3-hydroxy-1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]terephthalic acid
SMILESCOc1cc2[nH]c(=O)c(=O)[nH]c2cc1NC(=O)C(/N=N/c1cc(C(=O)O)ccc1C(=O)O)=C(C)O
InChIInChI=1S/C21H17N5O9/c1-8(27)16(26-25-11-5-9(20(31)32)3-4-10(11)21(33)34)17(28)24-14-6-12-13(7-15(14)35-2)23-19(30)18(29)22-12/h3-7,27H,1-2H3,(H,22,29)(H,23,30)(H,24,28)(H,31,32)(H,33,34)/b16-8?,26-25+
InChIKeyHLOPSGRPABXFLL-OOXYXXIMSA-N
MW483.39 g/mol
LogP2.13
Rot. Bonds7

About 2-[[3-hydroxy-1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]terephthalic acid

2-[[3-hydroxy-1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]terephthalic acid (PubChem CID 152774671) has the molecular formula C21H17N5O9 and a molecular weight of 483.39 g/mol. Its IUPAC name is 2-[[3-hydroxy-1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]terephthalic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]terephthalic acid
PubChem CID152774671
Molecular FormulaC21H17N5O9
Molecular Weight483.39 g/mol
Exact Mass483.10
IUPAC Name2-[[3-hydroxy-1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]terephthalic acid
SMILESCOc1cc2[nH]c(=O)c(=O)[nH]c2cc1NC(=O)C(/N=N/c1cc(C(=O)O)ccc1C(=O)O)=C(C)O
InChIInChI=1S/C21H17N5O9/c1-8(27)16(26-25-11-5-9(20(31)32)3-4-10(11)21(33)34)17(28)24-14-6-12-13(7-15(14)35-2)23-19(30)18(29)22-12/h3-7,27H,1-2H3,(H,22,29)(H,23,30)(H,24,28)(H,31,32)(H,33,34)/b16-8?,26-25+
InChIKeyHLOPSGRPABXFLL-OOXYXXIMSA-N
XLogP2.13
TPSA223.60 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 52.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]terephthalic acid?
The IUPAC name of 2-[[3-hydroxy-1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]terephthalic acid (CID 152774671) is 2-[[3-hydroxy-1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]terephthalic acid.
What is the SMILES notation for 2-[[3-hydroxy-1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]terephthalic acid?
The canonical SMILES for 2-[[3-hydroxy-1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]terephthalic acid is COc1cc2[nH]c(=O)c(=O)[nH]c2cc1NC(=O)C(/N=N/c1cc(C(=O)O)ccc1C(=O)O)=C(C)O.
What is the InChIKey of 2-[[3-hydroxy-1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]terephthalic acid?
The InChIKey is HLOPSGRPABXFLL-OOXYXXIMSA-N. The full InChI is InChI=1S/C21H17N5O9/c1-8(27)16(26-25-11-5-9(20(31)32)3-4-10(11)21(33)34)17(28)24-14-6-12-13(7-15(14)35-2)23-19(30)18(29)22-12/h3-7,27H,1-2H3,(H,22,29)(H,23,30)(H,24,28)(H,31,32)(H,33,34)/b16-8?,26-25+.
What are the key properties of 2-[[3-hydroxy-1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]terephthalic acid?
2-[[3-hydroxy-1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]terephthalic acid has a molecular weight of 483.39 g/mol, XLogP of 2.13, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]terephthalic acid is sourced from PubChem (CID 152774671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).