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

C13H16N2O3 — CID 135473071

IUPACethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1cccc(C)c1)=C(\C)O
InChIInChI=1S/C13H16N2O3/c1-4-18-13(17)12(10(3)16)15-14-11-7-5-6-9(2)8-11/h5-8,16H,4H2,1-3H3/b12-10-,15-14+
InChIKeyJELDOKPYDWSKSC-OCSPJGFWSA-N
MW248.28 g/mol
LogP3.43
Rot. Bonds4

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

ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate (PubChem CID 135473071) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
PubChem CID135473071
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nameethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1cccc(C)c1)=C(\C)O
InChIInChI=1S/C13H16N2O3/c1-4-18-13(17)12(10(3)16)15-14-11-7-5-6-9(2)8-11/h5-8,16H,4H2,1-3H3/b12-10-,15-14+
InChIKeyJELDOKPYDWSKSC-OCSPJGFWSA-N
XLogP3.43
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.43
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 (Z)-3-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate
CID 138392034
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135466685
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate
CID 135439877
ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate
CID 135452107
ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate
CID 139071402
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
ethyl (Z)-2-[[4-[3-[4-[[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]propoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135424015
(Z)-4-hydroxy-3-[[3-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]diazenyl]pent-3-en-2-one
CID 177384143
ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135543149
ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate
CID 135777563

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate?
The IUPAC name of ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate (CID 135473071) is ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate is CCOC(=O)C(/N=N/c1cccc(C)c1)=C(\C)O.
What is the InChIKey of ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate?
The InChIKey is JELDOKPYDWSKSC-OCSPJGFWSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-4-18-13(17)12(10(3)16)15-14-11-7-5-6-9(2)8-11/h5-8,16H,4H2,1-3H3/b12-10-,15-14+.
What are the key properties of ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate?
ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate has a molecular weight of 248.28 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate is sourced from PubChem (CID 135473071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).