ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate

C12H13N3O5 — CID 135525741

IUPACethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1cccc([N+](=O)[O-])c1)=C(C)O
InChIInChI=1S/C12H13N3O5/c1-3-20-12(17)11(8(2)16)14-13-9-5-4-6-10(7-9)15(18)19/h4-7,16H,3H2,1-2H3/b11-8?,14-13+
InChIKeyWGHHCQUNFSGELA-CNLUSAEGSA-N
MW279.25 g/mol
LogP3.03
Rot. Bonds5

About ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate

ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate (PubChem CID 135525741) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
PubChem CID135525741
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Nameethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1cccc([N+](=O)[O-])c1)=C(C)O
InChIInChI=1S/C12H13N3O5/c1-3-20-12(17)11(8(2)16)14-13-9-5-4-6-10(7-9)15(18)19/h4-7,16H,3H2,1-2H3/b11-8?,14-13+
InChIKeyWGHHCQUNFSGELA-CNLUSAEGSA-N
XLogP3.03
TPSA114.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 53.03
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
CID 135473071
ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135486006
ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 135499021
ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate
CID 135417170
ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135466685
ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate
CID 135526846
diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate
CID 135698671
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
bis(3-nitrophenyl)diazene
CID 10858607
ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 5357576
ethyl (Z)-3-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate
CID 138392034
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate?
The IUPAC name of ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate (CID 135525741) is ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate is CCOC(=O)C(/N=N/c1cccc([N+](=O)[O-])c1)=C(C)O.
What is the InChIKey of ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate?
The InChIKey is WGHHCQUNFSGELA-CNLUSAEGSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-3-20-12(17)11(8(2)16)14-13-9-5-4-6-10(7-9)15(18)19/h4-7,16H,3H2,1-2H3/b11-8?,14-13+.
What are the key properties of ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate?
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate has a molecular weight of 279.25 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate is sourced from PubChem (CID 135525741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).