ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate

C12H12BrClN2O3 — CID 139071402

IUPACethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1cccc(Br)c1)=C(\O)CCl
InChIInChI=1S/C12H12BrClN2O3/c1-2-19-12(18)11(10(17)7-14)16-15-9-5-3-4-8(13)6-9/h3-6,17H,2,7H2,1H3/b11-10+,16-15+
InChIKeyYPASRVWBOMYLBW-QLJIQFCGSA-N
MW347.60 g/mol
LogP4.10
Rot. Bonds5

About ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate

ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate (PubChem CID 139071402) has the molecular formula C12H12BrClN2O3 and a molecular weight of 347.60 g/mol. Its IUPAC name is ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate
PubChem CID139071402
Molecular FormulaC12H12BrClN2O3
Molecular Weight347.60 g/mol
Exact Mass345.97
IUPAC Nameethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1cccc(Br)c1)=C(\O)CCl
InChIInChI=1S/C12H12BrClN2O3/c1-2-19-12(18)11(10(17)7-14)16-15-9-5-3-4-8(13)6-9/h3-6,17H,2,7H2,1H3/b11-10+,16-15+
InChIKeyYPASRVWBOMYLBW-QLJIQFCGSA-N
XLogP4.10
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.60
LogP ≤ 54.10
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate (CID 139071402) is ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/c1cccc(Br)c1)=C(\O)CCl.
What is the InChIKey of ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate?
The InChIKey is YPASRVWBOMYLBW-QLJIQFCGSA-N. The full InChI is InChI=1S/C12H12BrClN2O3/c1-2-19-12(18)11(10(17)7-14)16-15-9-5-3-4-8(13)6-9/h3-6,17H,2,7H2,1H3/b11-10+,16-15+.
What are the key properties of ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate?
ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate has a molecular weight of 347.60 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate is sourced from PubChem (CID 139071402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).