ethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate

C12H10BrN3O3 — CID 138392027

IUPACethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1Br)=C(/O)C#N
InChIInChI=1S/C12H10BrN3O3/c1-2-19-12(18)11(10(17)7-14)16-15-9-6-4-3-5-8(9)13/h3-6,17H,2H2,1H3/b11-10-,16-15+
InChIKeyAQVDQIYAAWVTFU-JXNPCESCSA-N
MW324.13 g/mol
LogP3.39
Rot. Bonds4

About ethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate

ethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate (PubChem CID 138392027) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is ethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate
PubChem CID138392027
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Nameethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1Br)=C(/O)C#N
InChIInChI=1S/C12H10BrN3O3/c1-2-19-12(18)11(10(17)7-14)16-15-9-6-4-3-5-8(9)13/h3-6,17H,2H2,1H3/b11-10-,16-15+
InChIKeyAQVDQIYAAWVTFU-JXNPCESCSA-N
XLogP3.39
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 53.39
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-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate
CID 138392034
ethyl 2-[(3-bromo-2-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 137190213
ethyl (Z)-3-cyano-2-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-3-hydroxyprop-2-enoate
CID 138392048
ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135543149
ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135486006
ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135480246
ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate
CID 135527429
ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 135492823
ethyl (Z)-4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 135421179
ethyl (Z)-2-[[2-[3-[2-[[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]-2-hydroxypropoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135464556
methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate
CID 135522208
ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate
CID 135417170

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate (CID 138392027) is ethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate is CCOC(=O)C(/N=N/c1ccccc1Br)=C(/O)C#N.
What is the InChIKey of ethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate?
The InChIKey is AQVDQIYAAWVTFU-JXNPCESCSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c1-2-19-12(18)11(10(17)7-14)16-15-9-6-4-3-5-8(9)13/h3-6,17H,2H2,1H3/b11-10-,16-15+.
What are the key properties of ethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate?
ethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate has a molecular weight of 324.13 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate is sourced from PubChem (CID 138392027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).