methyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate

C12H13BrN2O4 — CID 135412901

IUPACmethyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate
SMILESCOC/C(O)=C(/N=N/c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C12H13BrN2O4/c1-18-7-10(16)11(12(17)19-2)15-14-9-5-3-8(13)4-6-9/h3-6,16H,7H2,1-2H3/b11-10-,15-14+
InChIKeyWGFXOKNPZLWWML-HHAKQIEWSA-N
MW329.15 g/mol
LogP3.12
Rot. Bonds5

About methyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate

methyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate (PubChem CID 135412901) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is methyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate
PubChem CID135412901
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Namemethyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate
SMILESCOC/C(O)=C(/N=N/c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C12H13BrN2O4/c1-18-7-10(16)11(12(17)19-2)15-14-9-5-3-8(13)4-6-9/h3-6,16H,7H2,1-2H3/b11-10-,15-14+
InChIKeyWGFXOKNPZLWWML-HHAKQIEWSA-N
XLogP3.12
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate
CID 135448457
methyl (Z)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
CID 135761135
ethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 163256017
4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one
CID 135432570
dimethyl (E)-3-hydroxy-2-[(3-methoxyphenyl)diazenyl]pent-2-enedioate
CID 137177101
4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
CID 135475559
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
4-bromo-N-(4-bromophenyl)iminobenzamide
CID 12065809
ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
CID 135504816
propyl (E)-2-[(4-bromophenyl)diazenyl]-3-hydroxyprop-2-enoate
CID 137128530
ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135583221
methyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate
CID 152771285

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate?
The IUPAC name of methyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate (CID 135412901) is methyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate?
The canonical SMILES for methyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate is COC/C(O)=C(/N=N/c1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate?
The InChIKey is WGFXOKNPZLWWML-HHAKQIEWSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c1-18-7-10(16)11(12(17)19-2)15-14-9-5-3-8(13)4-6-9/h3-6,16H,7H2,1-2H3/b11-10-,15-14+.
What are the key properties of methyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate?
methyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate has a molecular weight of 329.15 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate is sourced from PubChem (CID 135412901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).