ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate

C12H12ClN3O5 — CID 135492823

IUPACethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1[N+](=O)[O-])=C(O)CCl
InChIInChI=1S/C12H12ClN3O5/c1-2-21-12(18)11(10(17)7-13)15-14-8-5-3-4-6-9(8)16(19)20/h3-6,17H,2,7H2,1H3/b11-10?,15-14+
InChIKeyLIEITAUQUPSJFE-FCYIQARQSA-N
MW313.70 g/mol
LogP3.25
Rot. Bonds6

About ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate

ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate (PubChem CID 135492823) has the molecular formula C12H12ClN3O5 and a molecular weight of 313.70 g/mol. Its IUPAC name is ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
PubChem CID135492823
Molecular FormulaC12H12ClN3O5
Molecular Weight313.70 g/mol
Exact Mass313.05
IUPAC Nameethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1[N+](=O)[O-])=C(O)CCl
InChIInChI=1S/C12H12ClN3O5/c1-2-21-12(18)11(10(17)7-13)15-14-8-5-3-4-6-9(8)16(19)20/h3-6,17H,2,7H2,1H3/b11-10?,15-14+
InChIKeyLIEITAUQUPSJFE-FCYIQARQSA-N
XLogP3.25
TPSA114.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.70
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

ethyl (Z)-4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 135421179
ethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135516380
ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate
CID 135527429
ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 137287562
ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
CID 135555347
ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate
CID 135417170
ethyl 4-chloro-2-[(2,4-dimethylphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135531055
ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
CID 135504816
ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135583221
ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135543149
ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate
CID 139071402
ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135528660

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate?
The IUPAC name of ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate (CID 135492823) is ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate.
What is the SMILES notation for ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate?
The canonical SMILES for ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate is CCOC(=O)C(/N=N/c1ccccc1[N+](=O)[O-])=C(O)CCl.
What is the InChIKey of ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate?
The InChIKey is LIEITAUQUPSJFE-FCYIQARQSA-N. The full InChI is InChI=1S/C12H12ClN3O5/c1-2-21-12(18)11(10(17)7-13)15-14-8-5-3-4-6-9(8)16(19)20/h3-6,17H,2,7H2,1H3/b11-10?,15-14+.
What are the key properties of ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate?
ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate has a molecular weight of 313.70 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate is sourced from PubChem (CID 135492823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).