methyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate

C16H14N4O6 — CID 90476065

IUPACmethyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate
SMILESCOC(=O)CC(/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H14N4O6/c1-26-16(21)10-14(11-5-3-2-4-6-11)18-17-13-8-7-12(19(22)23)9-15(13)20(24)25/h2-9,14H,10H2,1H3/b18-17+
InChIKeyNOJTVTWFHOSGBU-ISLYRVAYSA-N
MW358.31 g/mol
LogP3.89
Rot. Bonds7

About methyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate

methyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate (PubChem CID 90476065) has the molecular formula C16H14N4O6 and a molecular weight of 358.31 g/mol. Its IUPAC name is methyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate
PubChem CID90476065
Molecular FormulaC16H14N4O6
Molecular Weight358.31 g/mol
Exact Mass358.09
IUPAC Namemethyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate
SMILESCOC(=O)CC(/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H14N4O6/c1-26-16(21)10-14(11-5-3-2-4-6-11)18-17-13-8-7-12(19(22)23)9-15(13)20(24)25/h2-9,14H,10H2,1H3/b18-17+
InChIKeyNOJTVTWFHOSGBU-ISLYRVAYSA-N
XLogP3.89
TPSA137.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate
CID 91435409
methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135404772
(2,4-dinitrophenyl)-[2-(4-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethyl]diazene
CID 90979558
methyl 3-(3-nitrophenyl)-4-oxobutanoate
CID 102330966
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
2-(2,4-dinitrophenyl)iminopropanoic acid
CID 71372052
3-[(2,4-dinitrophenyl)diazenyl]oxynaphthalene-2-carboxylic acid
CID 71357558
methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 135070767
methyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate
CID 40856389
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate?
The IUPAC name of methyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate (CID 90476065) is methyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate is COC(=O)CC(/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of methyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate?
The InChIKey is NOJTVTWFHOSGBU-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H14N4O6/c1-26-16(21)10-14(11-5-3-2-4-6-11)18-17-13-8-7-12(19(22)23)9-15(13)20(24)25/h2-9,14H,10H2,1H3/b18-17+.
What are the key properties of methyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate?
methyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate has a molecular weight of 358.31 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate is sourced from PubChem (CID 90476065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).