methyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate

C16H14N2O8 — CID 141252706

IUPACmethyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate
SMILESCOC(=O)C(O)(c1ccccc1)C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O8/c1-26-15(20)16(21,10-5-3-2-4-6-10)14(19)12-8-7-11(17(22)23)9-13(12)18(24)25/h2-9,14,19,21H,1H3
InChIKeyIYXFGEZCSKDYGL-UHFFFAOYSA-N
MW362.29 g/mol
LogP1.60
Rot. Bonds6

About methyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate

methyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate (PubChem CID 141252706) has the molecular formula C16H14N2O8 and a molecular weight of 362.29 g/mol. Its IUPAC name is methyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate
PubChem CID141252706
Molecular FormulaC16H14N2O8
Molecular Weight362.29 g/mol
Exact Mass362.08
IUPAC Namemethyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate
SMILESCOC(=O)C(O)(c1ccccc1)C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O8/c1-26-15(20)16(21,10-5-3-2-4-6-10)14(19)12-8-7-11(17(22)23)9-13(12)18(24)25/h2-9,14,19,21H,1H3
InChIKeyIYXFGEZCSKDYGL-UHFFFAOYSA-N
XLogP1.60
TPSA153.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
methyl (2S)-2-(2,4-dinitrophenyl)propanoate
CID 57415967
2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
(2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol
CID 100986613
2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid
CID 87543788
methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate
CID 2311576
methyl 2-(2-fluoro-5-nitrophenyl)-2-hydroxyacetate
CID 22590188
(2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate
CID 158531018
1,3-dinitrobenzene;methyl benzoate
CID 174443884
(1S)-1-(2,4-dinitrophenyl)ethanamine
CID 54102317
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
methyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate
CID 101164311

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate?
The IUPAC name of methyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate (CID 141252706) is methyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate.
What is the SMILES notation for methyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate?
The canonical SMILES for methyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate is COC(=O)C(O)(c1ccccc1)C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate?
The InChIKey is IYXFGEZCSKDYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O8/c1-26-15(20)16(21,10-5-3-2-4-6-10)14(19)12-8-7-11(17(22)23)9-13(12)18(24)25/h2-9,14,19,21H,1H3.
What are the key properties of methyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate?
methyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate has a molecular weight of 362.29 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate is sourced from PubChem (CID 141252706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).