4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid

C18H11N5O2 — CID 705209

IUPAC4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid
SMILESN#Cc1c(N)n(-c2ccc(C(=O)O)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C18H11N5O2/c19-9-12-15-17(22-14-4-2-1-3-13(14)21-15)23(16(12)20)11-7-5-10(6-8-11)18(24)25/h1-8H,20H2,(H,24,25)
InChIKeyIYEGONGDMXONML-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.73
Rot. Bonds2

About 4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid

4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid (PubChem CID 705209) has the molecular formula C18H11N5O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid
PubChem CID705209
Molecular FormulaC18H11N5O2
Molecular Weight329.32 g/mol
Exact Mass329.09
IUPAC Name4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid
SMILESN#Cc1c(N)n(-c2ccc(C(=O)O)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C18H11N5O2/c19-9-12-15-17(22-14-4-2-1-3-13(14)21-15)23(16(12)20)11-7-5-10(6-8-11)18(24)25/h1-8H,20H2,(H,24,25)
InChIKeyIYEGONGDMXONML-UHFFFAOYSA-N
XLogP2.73
TPSA117.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
Deoxyaminopteroic Acid
CID 72441
4-[(1-Benzyl-1H-benzoimidazol-2-ylmethyl)-amino]-benzoic acid
CID 1097871
1-(3,5-Dimethylphenyl)-2-methyl-1H-benzimidazole-5-carboxylic acid
CID 5048736
4-([1,2,4]Triazolo[4,3-a]quinoxalin-4-ylamino)benzoic acid
CID 16010728
4-[(2-Chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid
CID 16746121
4-[(3-Phenyltriazolo[4,5-d]pyrimidin-5-yl)amino]benzoic acid
CID 44448320
4-(5-Cyano-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54586846
4-(Tetrazolo[1,5-a]quinoxalin-4-ylamino)benzoic acid
CID 73442462
2-(4-Cyanophenyl)-1H-benzimidazole-6-carboxylic acid
CID 23509758
4-(1H-1,3-benzodiazol-1-yl)benzoic acid
CID 4962189

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid?
The IUPAC name of 4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid (CID 705209) is 4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid.
What is the SMILES notation for 4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid?
The canonical SMILES for 4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid is N#Cc1c(N)n(-c2ccc(C(=O)O)cc2)c2nc3ccccc3nc12.
What is the InChIKey of 4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid?
The InChIKey is IYEGONGDMXONML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O2/c19-9-12-15-17(22-14-4-2-1-3-13(14)21-15)23(16(12)20)11-7-5-10(6-8-11)18(24)25/h1-8H,20H2,(H,24,25).
What are the key properties of 4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid?
4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid has a molecular weight of 329.32 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid is sourced from PubChem (CID 705209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).