methyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate

C13H16N2O3 — CID 135485999

IUPACmethyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCOC(=O)C(/N=N/c1ccc(C)cc1C)=C(/C)O
InChIInChI=1S/C13H16N2O3/c1-8-5-6-11(9(2)7-8)14-15-12(10(3)16)13(17)18-4/h5-7,16H,1-4H3/b12-10+,15-14+
InChIKeyXDMRXFSPCGQWHF-CXQIITPCSA-N
MW248.28 g/mol
LogP3.35
Rot. Bonds3

About methyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate

methyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate (PubChem CID 135485999) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate
PubChem CID135485999
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCOC(=O)C(/N=N/c1ccc(C)cc1C)=C(/C)O
InChIInChI=1S/C13H16N2O3/c1-8-5-6-11(9(2)7-8)14-15-12(10(3)16)13(17)18-4/h5-7,16H,1-4H3/b12-10+,15-14+
InChIKeyXDMRXFSPCGQWHF-CXQIITPCSA-N
XLogP3.35
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135531055
methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 171145460
ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate
CID 135452107
methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
CID 135515620
ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
CID 135473071
ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135543149
(E)-3-hydroxy-2-[(4-methoxy-2-nitrophenyl)diazenyl]-N-methylbut-2-enamide
CID 135624063
carbonic acid;bis(2-(2,4-dimethylphenyl)guanidine)
CID 45049466
[2-[(2,4-dimethylphenyl)diazenyl]-3,5-dimethylphenyl]-phenylmethanone
CID 72700948
ethyl 2-[(3-bromo-2-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 137190213
ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate
CID 135417170
methyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate
CID 77076214

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate (CID 135485999) is methyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate is COC(=O)C(/N=N/c1ccc(C)cc1C)=C(/C)O.
What is the InChIKey of methyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate?
The InChIKey is XDMRXFSPCGQWHF-CXQIITPCSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-5-6-11(9(2)7-8)14-15-12(10(3)16)13(17)18-4/h5-7,16H,1-4H3/b12-10+,15-14+.
What are the key properties of methyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate?
methyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate has a molecular weight of 248.28 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135485999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).