ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate

C12H13ClN2O3 — CID 135543149

IUPACethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1Cl)=C(/C)O
InChIInChI=1S/C12H13ClN2O3/c1-3-18-12(17)11(8(2)16)15-14-10-7-5-4-6-9(10)13/h4-7,16H,3H2,1-2H3/b11-8+,15-14+
InChIKeyOPSYMAKKHSULSJ-IIXCLMFLSA-N
MW268.70 g/mol
LogP3.78
Rot. Bonds4

About ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate

ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate (PubChem CID 135543149) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
PubChem CID135543149
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Nameethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1Cl)=C(/C)O
InChIInChI=1S/C12H13ClN2O3/c1-3-18-12(17)11(8(2)16)15-14-10-7-5-4-6-9(10)13/h4-7,16H,3H2,1-2H3/b11-8+,15-14+
InChIKeyOPSYMAKKHSULSJ-IIXCLMFLSA-N
XLogP3.78
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 53.78
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)-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 (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
ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135466685
ethyl 2-[(3-bromo-2-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 137190213
ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135528660
ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate
CID 135417170
ethyl 2-[(4-benzamido-2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135548084
ethyl 2-[(2-chlorophenyl)diazenyl]-3-hydroxy-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate
CID 135423641
ethyl (Z)-2-[(2-chlorophenyl)diazenyl]-3-hydroxy-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate
CID 135475579
ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
CID 135473071
ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate
CID 135452107
ethyl (Z)-4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 135421179

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate (CID 135543149) is ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/c1ccccc1Cl)=C(/C)O.
What is the InChIKey of ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate?
The InChIKey is OPSYMAKKHSULSJ-IIXCLMFLSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-3-18-12(17)11(8(2)16)15-14-10-7-5-4-6-9(10)13/h4-7,16H,3H2,1-2H3/b11-8+,15-14+.
What are the key properties of ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate?
ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate has a molecular weight of 268.70 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135543149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).