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

C13H13N3O3 — CID 138392034

IUPACethyl (Z)-3-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate
SMILESCCOC(=O)C(/N=N/c1cccc(C)c1)=C(/O)C#N
InChIInChI=1S/C13H13N3O3/c1-3-19-13(18)12(11(17)8-14)16-15-10-6-4-5-9(2)7-10/h4-7,17H,3H2,1-2H3/b12-11-,16-15+
InChIKeyPWWUXBDUFNONML-YOPQAMBCSA-N
MW259.26 g/mol
LogP2.93
Rot. Bonds4

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

ethyl (Z)-3-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate (PubChem CID 138392034) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl (Z)-3-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate
PubChem CID138392034
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Nameethyl (Z)-3-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate
SMILESCCOC(=O)C(/N=N/c1cccc(C)c1)=C(/O)C#N
InChIInChI=1S/C13H13N3O3/c1-3-19-13(18)12(11(17)8-14)16-15-10-6-4-5-9(2)7-10/h4-7,17H,3H2,1-2H3/b12-11-,16-15+
InChIKeyPWWUXBDUFNONML-YOPQAMBCSA-N
XLogP2.93
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.93
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
CID 135473071
ethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate
CID 138392027
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate
CID 139071402
ethyl (Z)-3-cyano-2-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-3-hydroxyprop-2-enoate
CID 138392048
ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135466685
ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate
CID 173121540
ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
CID 135504816
ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate
CID 135518877
ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
CID 5359955
ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate
CID 135475573
ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate
CID 135439877

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate (CID 138392034) is ethyl (Z)-3-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate is CCOC(=O)C(/N=N/c1cccc(C)c1)=C(/O)C#N.
What is the InChIKey of ethyl (Z)-3-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate?
The InChIKey is PWWUXBDUFNONML-YOPQAMBCSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-3-19-13(18)12(11(17)8-14)16-15-10-6-4-5-9(2)7-10/h4-7,17H,3H2,1-2H3/b12-11-,16-15+.
What are the key properties of ethyl (Z)-3-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate?
ethyl (Z)-3-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate has a molecular weight of 259.26 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate is sourced from PubChem (CID 138392034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).