ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate

C12H12ClN3O6 — CID 135528660

IUPACethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1cc(Cl)c([N+](=O)[O-])cc1O)=C(\C)O
InChIInChI=1S/C12H12ClN3O6/c1-3-22-12(19)11(6(2)17)15-14-8-4-7(13)9(16(20)21)5-10(8)18/h4-5,17-18H,3H2,1-2H3/b11-6-,15-14+
InChIKeySYLJDRMVROSNCC-DBLDUACQSA-N
MW329.70 g/mol
LogP3.39
Rot. Bonds5

About ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate

ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate (PubChem CID 135528660) has the molecular formula C12H12ClN3O6 and a molecular weight of 329.70 g/mol. Its IUPAC name is ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
PubChem CID135528660
Molecular FormulaC12H12ClN3O6
Molecular Weight329.70 g/mol
Exact Mass329.04
IUPAC Nameethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1cc(Cl)c([N+](=O)[O-])cc1O)=C(\C)O
InChIInChI=1S/C12H12ClN3O6/c1-3-22-12(19)11(6(2)17)15-14-8-4-7(13)9(16(20)21)5-10(8)18/h4-5,17-18H,3H2,1-2H3/b11-6-,15-14+
InChIKeySYLJDRMVROSNCC-DBLDUACQSA-N
XLogP3.39
TPSA134.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.70
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 177489426
ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135543149
ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate
CID 135417170
ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135486006
ethyl (Z)-4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 135421179
ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 135492823
ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135466685
ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate
CID 135527429
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
ethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135516380
ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 137287562
ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate
CID 135452107

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate (CID 135528660) is ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/c1cc(Cl)c([N+](=O)[O-])cc1O)=C(\C)O.
What is the InChIKey of ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate?
The InChIKey is SYLJDRMVROSNCC-DBLDUACQSA-N. The full InChI is InChI=1S/C12H12ClN3O6/c1-3-22-12(19)11(6(2)17)15-14-8-4-7(13)9(16(20)21)5-10(8)18/h4-5,17-18H,3H2,1-2H3/b11-6-,15-14+.
What are the key properties of ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate?
ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate has a molecular weight of 329.70 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135528660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).