ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate

C12H12Cl2N2O3 — CID 135466685

IUPACethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(Cl)c(Cl)c1)=C(C)O
InChIInChI=1S/C12H12Cl2N2O3/c1-3-19-12(18)11(7(2)17)16-15-8-4-5-9(13)10(14)6-8/h4-6,17H,3H2,1-2H3/b11-7?,16-15+
InChIKeyYLRHPYCQDCLKQA-ONJAMPQUSA-N
MW303.15 g/mol
LogP4.43
Rot. Bonds4

About ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate

ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate (PubChem CID 135466685) has the molecular formula C12H12Cl2N2O3 and a molecular weight of 303.15 g/mol. Its IUPAC name is ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
PubChem CID135466685
Molecular FormulaC12H12Cl2N2O3
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Nameethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(Cl)c(Cl)c1)=C(C)O
InChIInChI=1S/C12H12Cl2N2O3/c1-3-19-12(18)11(7(2)17)16-15-8-4-5-9(13)10(14)6-8/h4-6,17H,3H2,1-2H3/b11-7?,16-15+
InChIKeyYLRHPYCQDCLKQA-ONJAMPQUSA-N
XLogP4.43
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate (CID 135466685) is ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/c1ccc(Cl)c(Cl)c1)=C(C)O.
What is the InChIKey of ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate?
The InChIKey is YLRHPYCQDCLKQA-ONJAMPQUSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3/c1-3-19-12(18)11(7(2)17)16-15-8-4-5-9(13)10(14)6-8/h4-6,17H,3H2,1-2H3/b11-7?,16-15+.
What are the key properties of ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate?
ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate has a molecular weight of 303.15 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135466685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).