methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate

C13H14N2O5 — CID 135515620

IUPACmethyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
SMILESCOC(=O)C(/N=N/c1ccccc1C(=O)OC)=C(\C)O
InChIInChI=1S/C13H14N2O5/c1-8(16)11(13(18)20-3)15-14-10-7-5-4-6-9(10)12(17)19-2/h4-7,16H,1-3H3/b11-8-,15-14+
InChIKeyCYAAKBSNWJYDDH-ZSBLQLENSA-N
MW278.26 g/mol
LogP2.52
Rot. Bonds4

About methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate

methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate (PubChem CID 135515620) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
PubChem CID135515620
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Namemethyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
SMILESCOC(=O)C(/N=N/c1ccccc1C(=O)OC)=C(\C)O
InChIInChI=1S/C13H14N2O5/c1-8(16)11(13(18)20-3)15-14-10-7-5-4-6-9(10)12(17)19-2/h4-7,16H,1-3H3/b11-8-,15-14+
InChIKeyCYAAKBSNWJYDDH-ZSBLQLENSA-N
XLogP2.52
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.52
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'}

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Related Compounds

methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 171145460
methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate
CID 135522208
methyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135485999
methyl 2-[(1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl)diazenyl]benzoate
CID 136870839
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135543149
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate
CID 135740174
methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate
CID 135448457
dimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate
CID 152774541
methyl 2-(2,2-diphenylethylideneamino)benzoate
CID 54471111
methyl 2-[(cyanoamino)methylideneamino]benzoate
CID 12683019

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate?
The IUPAC name of methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate (CID 135515620) is methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate?
The canonical SMILES for methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate is COC(=O)C(/N=N/c1ccccc1C(=O)OC)=C(\C)O.
What is the InChIKey of methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate?
The InChIKey is CYAAKBSNWJYDDH-ZSBLQLENSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-8(16)11(13(18)20-3)15-14-10-7-5-4-6-9(10)12(17)19-2/h4-7,16H,1-3H3/b11-8-,15-14+.
What are the key properties of methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate?
methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate has a molecular weight of 278.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate is sourced from PubChem (CID 135515620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).