ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate

C17H15N3O5 — CID 135527429

IUPACethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1[N+](=O)[O-])=C(O)c1ccccc1
InChIInChI=1S/C17H15N3O5/c1-2-25-17(22)15(16(21)12-8-4-3-5-9-12)19-18-13-10-6-7-11-14(13)20(23)24/h3-11,21H,2H2,1H3/b16-15?,19-18+
InChIKeyJNRUVFGNFABIFT-BSSVPRKOSA-N
MW341.32 g/mol
LogP4.17
Rot. Bonds6

About ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate

ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate (PubChem CID 135527429) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate
PubChem CID135527429
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Nameethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1[N+](=O)[O-])=C(O)c1ccccc1
InChIInChI=1S/C17H15N3O5/c1-2-25-17(22)15(16(21)12-8-4-3-5-9-12)19-18-13-10-6-7-11-14(13)20(23)24/h3-11,21H,2H2,1H3/b16-15?,19-18+
InChIKeyJNRUVFGNFABIFT-BSSVPRKOSA-N
XLogP4.17
TPSA114.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 54.17
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': '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

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
methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate
CID 135522208
ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate
CID 135417170
ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 137287562
methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135404772
ethyl 3-hydroxy-3-phenyl-2-(1,3-thiazol-2-yldiazenyl)prop-2-enoate
CID 154031567
ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
CID 54552089
ethyl 4-chloro-2-[(4-fluoro-2-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135516380
ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135543149
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997
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 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate?
The IUPAC name of ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate (CID 135527429) is ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate is CCOC(=O)C(/N=N/c1ccccc1[N+](=O)[O-])=C(O)c1ccccc1.
What is the InChIKey of ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate?
The InChIKey is JNRUVFGNFABIFT-BSSVPRKOSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-2-25-17(22)15(16(21)12-8-4-3-5-9-12)19-18-13-10-6-7-11-14(13)20(23)24/h3-11,21H,2H2,1H3/b16-15?,19-18+.
What are the key properties of ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate?
ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate has a molecular weight of 341.32 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 135527429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).