ethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate

C12H13N3O6 — CID 137229331

IUPACethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate
SMILESCCOC(=O)C(/N=N/c1ccc([N+](=O)[O-])cc1O)C(C)=O
InChIInChI=1S/C12H13N3O6/c1-3-21-12(18)11(7(2)16)14-13-9-5-4-8(15(19)20)6-10(9)17/h4-6,11,17H,3H2,1-2H3/b14-13+
InChIKeyLEQGPSSHZKMIIT-BUHFOSPRSA-N
MW295.25 g/mol
LogP1.90
Rot. Bonds6

About ethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate

ethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate (PubChem CID 137229331) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is ethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate
PubChem CID137229331
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Nameethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate
SMILESCCOC(=O)C(/N=N/c1ccc([N+](=O)[O-])cc1O)C(C)=O
InChIInChI=1S/C12H13N3O6/c1-3-21-12(18)11(7(2)16)14-13-9-5-4-8(15(19)20)6-10(9)17/h4-6,11,17H,3H2,1-2H3/b14-13+
InChIKeyLEQGPSSHZKMIIT-BUHFOSPRSA-N
XLogP1.90
TPSA131.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-hydroxy-4-nitrophenyl)iminopentan-2-ylideneamino]-5-nitrophenol
CID 101422074
ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate
CID 98394400
ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate
CID 3088540
ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate
CID 83197179
ethyl 2-bromo-3-(2-bromo-4-nitrophenyl)propanoate
CID 83197630
bis(5-(diethylamino)-2-[(2-hydroxy-4-nitrophenyl)diazenyl]phenol);vanadium
CID 171731418
2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide
CID 54209235
2-(2-hydroxy-4-nitrophenyl)guanidine
CID 174617982
ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135486006
2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid
CID 159643523
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethyl 2-acetyl-3-(4-nitrophenyl)butanoate
CID 18371049

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate (CID 137229331) is ethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate is CCOC(=O)C(/N=N/c1ccc([N+](=O)[O-])cc1O)C(C)=O.
What is the InChIKey of ethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate?
The InChIKey is LEQGPSSHZKMIIT-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H13N3O6/c1-3-21-12(18)11(7(2)16)14-13-9-5-4-8(15(19)20)6-10(9)17/h4-6,11,17H,3H2,1-2H3/b14-13+.
What are the key properties of ethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate?
ethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate has a molecular weight of 295.25 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate is sourced from PubChem (CID 137229331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).