methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate

C16H12N4O7 — CID 135404772

IUPACmethyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate
SMILESCOC(=O)C(/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C(\O)c1ccccc1
InChIInChI=1S/C16H12N4O7/c1-27-16(22)14(15(21)10-5-3-2-4-6-10)18-17-12-8-7-11(19(23)24)9-13(12)20(25)26/h2-9,21H,1H3/b15-14+,18-17+
InChIKeyMBEALQKAHKRUMI-QYWXAPKASA-N
MW372.29 g/mol
LogP3.69
Rot. Bonds6

About methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate

methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate (PubChem CID 135404772) has the molecular formula C16H12N4O7 and a molecular weight of 372.29 g/mol. Its IUPAC name is methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate
PubChem CID135404772
Molecular FormulaC16H12N4O7
Molecular Weight372.29 g/mol
Exact Mass372.07
IUPAC Namemethyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate
SMILESCOC(=O)C(/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C(\O)c1ccccc1
InChIInChI=1S/C16H12N4O7/c1-27-16(22)14(15(21)10-5-3-2-4-6-10)18-17-12-8-7-11(19(23)24)9-13(12)20(25)26/h2-9,21H,1H3/b15-14+,18-17+
InChIKeyMBEALQKAHKRUMI-QYWXAPKASA-N
XLogP3.69
TPSA157.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate
CID 135527429
methyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate
CID 90476065
methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate
CID 91435409
(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 166639984
3-[(2,4-dinitrophenyl)diazenyl]oxynaphthalene-2-carboxylic acid
CID 71357558
prop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate
CID 102293103
ethyl (Z)-3-hydroxy-2-[(2-nitro-4-phenylphenyl)diazenyl]but-2-enoate
CID 135417170
(E)-3-hydroxy-2-[(4-methoxy-2-nitrophenyl)diazenyl]-N-methylbut-2-enamide
CID 135624063
1,3-dinitrobenzene;methyl benzoate
CID 174443884
(Z)-3-hydroxy-2-[(2-hydroxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 135941732
2-(2,4-dinitrophenyl)iminopropanoic acid
CID 71372052
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate (CID 135404772) is methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate is COC(=O)C(/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C(\O)c1ccccc1.
What is the InChIKey of methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate?
The InChIKey is MBEALQKAHKRUMI-QYWXAPKASA-N. The full InChI is InChI=1S/C16H12N4O7/c1-27-16(22)14(15(21)10-5-3-2-4-6-10)18-17-12-8-7-11(19(23)24)9-13(12)20(25)26/h2-9,21H,1H3/b15-14+,18-17+.
What are the key properties of methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate?
methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate has a molecular weight of 372.29 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate is sourced from PubChem (CID 135404772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).