ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate

C12H12BrN3O5 — CID 135486006

IUPACethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1cc([N+](=O)[O-])ccc1Br)=C(\C)O
InChIInChI=1S/C12H12BrN3O5/c1-3-21-12(18)11(7(2)17)15-14-10-6-8(16(19)20)4-5-9(10)13/h4-6,17H,3H2,1-2H3/b11-7-,15-14+
InChIKeyZVOYYMYJQJQZKW-VSQWQBDDSA-N
MW358.15 g/mol
LogP3.79
Rot. Bonds5

About ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate

ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate (PubChem CID 135486006) has the molecular formula C12H12BrN3O5 and a molecular weight of 358.15 g/mol. Its IUPAC name is ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
PubChem CID135486006
Molecular FormulaC12H12BrN3O5
Molecular Weight358.15 g/mol
Exact Mass357.00
IUPAC Nameethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1cc([N+](=O)[O-])ccc1Br)=C(\C)O
InChIInChI=1S/C12H12BrN3O5/c1-3-21-12(18)11(7(2)17)15-14-10-6-8(16(19)20)4-5-9(10)13/h4-6,17H,3H2,1-2H3/b11-7-,15-14+
InChIKeyZVOYYMYJQJQZKW-VSQWQBDDSA-N
XLogP3.79
TPSA114.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 53.79
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 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate
CID 135417170
ethyl 2-[(3-bromo-2-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 137190213
ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135528660
ethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate
CID 138392027
ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135543149
ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate
CID 135452107
diethyl 2-[(2-bromo-4-nitrophenyl)methylidene]propanedioate
CID 151101230
diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate
CID 135698671
ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate
CID 135526846
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate
CID 83197179

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate (CID 135486006) is ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/c1cc([N+](=O)[O-])ccc1Br)=C(\C)O.
What is the InChIKey of ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate?
The InChIKey is ZVOYYMYJQJQZKW-VSQWQBDDSA-N. The full InChI is InChI=1S/C12H12BrN3O5/c1-3-21-12(18)11(7(2)17)15-14-10-6-8(16(19)20)4-5-9(10)13/h4-6,17H,3H2,1-2H3/b11-7-,15-14+.
What are the key properties of ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate?
ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate has a molecular weight of 358.15 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135486006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).