methyl (2S)-2-(2,4-dinitrophenyl)propanoate

C10H10N2O6 — CID 57415967

IUPACmethyl (2S)-2-(2,4-dinitrophenyl)propanoate
SMILESCOC(=O)[C@@H](C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O6/c1-6(10(13)18-2)8-4-3-7(11(14)15)5-9(8)12(16)17/h3-6H,1-2H3/t6-/m0/s1
InChIKeyLKBHNHHBPFOFGV-LURJTMIESA-N
MW254.20 g/mol
LogP1.78
Rot. Bonds4

About methyl (2S)-2-(2,4-dinitrophenyl)propanoate

methyl (2S)-2-(2,4-dinitrophenyl)propanoate (PubChem CID 57415967) has the molecular formula C10H10N2O6 and a molecular weight of 254.20 g/mol. Its IUPAC name is methyl (2S)-2-(2,4-dinitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,4-dinitrophenyl)propanoate
PubChem CID57415967
Molecular FormulaC10H10N2O6
Molecular Weight254.20 g/mol
Exact Mass254.05
IUPAC Namemethyl (2S)-2-(2,4-dinitrophenyl)propanoate
SMILESCOC(=O)[C@@H](C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O6/c1-6(10(13)18-2)8-4-3-7(11(14)15)5-9(8)12(16)17/h3-6H,1-2H3/t6-/m0/s1
InChIKeyLKBHNHHBPFOFGV-LURJTMIESA-N
XLogP1.78
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(2-fluoro-5-nitrophenyl)propanoate
CID 151047481
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
(1S)-1-(2,4-dinitrophenyl)ethanamine
CID 54102317
methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate
CID 2311576
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate
CID 6710418
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
methyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate
CID 141252706
2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
(2,4-dinitroanilino) 2-methylpropanoate
CID 19598617
methyl 2-(3-acetyl-4-nitrophenyl)propanoate
CID 57255171

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,4-dinitrophenyl)propanoate?
The IUPAC name of methyl (2S)-2-(2,4-dinitrophenyl)propanoate (CID 57415967) is methyl (2S)-2-(2,4-dinitrophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(2,4-dinitrophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(2,4-dinitrophenyl)propanoate is COC(=O)[C@@H](C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-(2,4-dinitrophenyl)propanoate?
The InChIKey is LKBHNHHBPFOFGV-LURJTMIESA-N. The full InChI is InChI=1S/C10H10N2O6/c1-6(10(13)18-2)8-4-3-7(11(14)15)5-9(8)12(16)17/h3-6H,1-2H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-(2,4-dinitrophenyl)propanoate?
methyl (2S)-2-(2,4-dinitrophenyl)propanoate has a molecular weight of 254.20 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,4-dinitrophenyl)propanoate is sourced from PubChem (CID 57415967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).