ethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate

C18H20N5O4+ — CID 136864612

IUPACethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/C(C(=O)Nc2ccc[n+](N)c2)=C(C)O)cc1
InChIInChI=1S/C18H19N5O4/c1-3-27-18(26)13-6-8-14(9-7-13)21-22-16(12(2)24)17(25)20-15-5-4-10-23(19)11-15/h4-11H,3,19H2,1-2H3,(H-,20,21,24,25,26)/p+1
InChIKeyRUWKGEBOIVJZNJ-UHFFFAOYSA-O
MW370.39 g/mol
LogP2.38
Rot. Bonds6

About ethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate

ethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate (PubChem CID 136864612) has the molecular formula C18H20N5O4+ and a molecular weight of 370.39 g/mol. Its IUPAC name is ethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
PubChem CID136864612
Molecular FormulaC18H20N5O4+
Molecular Weight370.39 g/mol
Exact Mass370.15
IUPAC Nameethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/C(C(=O)Nc2ccc[n+](N)c2)=C(C)O)cc1
InChIInChI=1S/C18H19N5O4/c1-3-27-18(26)13-6-8-14(9-7-13)21-22-16(12(2)24)17(25)20-15-5-4-10-23(19)11-15/h4-11H,3,19H2,1-2H3,(H-,20,21,24,25,26)/p+1
InChIKeyRUWKGEBOIVJZNJ-UHFFFAOYSA-O
XLogP2.38
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-[(4-hydroxyphenyl)diazenyl]-N-phenylbut-2-enamide
CID 157218994
ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate
CID 135777563
diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 135461351
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
ethyl 4-[(4-formamidophenyl)diazenyl]benzoate
CID 577472
4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid
CID 135498815
ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135628605
ethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate
CID 6239554
ethyl 4-(thiophen-2-yldiazenyl)benzoate
CID 102298943
ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 145141087
(E)-3-hydroxy-2-phenyldiazenyl-N-(2-phenylmethoxyphenyl)but-2-enamide
CID 178130112

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate?
The IUPAC name of ethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate (CID 136864612) is ethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate?
The canonical SMILES for ethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/C(C(=O)Nc2ccc[n+](N)c2)=C(C)O)cc1.
What is the InChIKey of ethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate?
The InChIKey is RUWKGEBOIVJZNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N5O4/c1-3-27-18(26)13-6-8-14(9-7-13)21-22-16(12(2)24)17(25)20-15-5-4-10-23(19)11-15/h4-11H,3,19H2,1-2H3,(H-,20,21,24,25,26)/p+1.
What are the key properties of ethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate?
ethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate has a molecular weight of 370.39 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate is sourced from PubChem (CID 136864612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).