methyl 2-amino-3-(2,4-dinitrophenyl)propanoate

C10H11N3O6 — CID 66222638

IUPACmethyl 2-amino-3-(2,4-dinitrophenyl)propanoate
SMILESCOC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O6/c1-19-10(14)8(11)4-6-2-3-7(12(15)16)5-9(6)13(17)18/h2-3,5,8H,4,11H2,1H3
InChIKeyROUPILGDIOVKBD-UHFFFAOYSA-N
MW269.21 g/mol
LogP0.55
Rot. Bonds5

About methyl 2-amino-3-(2,4-dinitrophenyl)propanoate

methyl 2-amino-3-(2,4-dinitrophenyl)propanoate (PubChem CID 66222638) has the molecular formula C10H11N3O6 and a molecular weight of 269.21 g/mol. Its IUPAC name is methyl 2-amino-3-(2,4-dinitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2,4-dinitrophenyl)propanoate
PubChem CID66222638
Molecular FormulaC10H11N3O6
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Namemethyl 2-amino-3-(2,4-dinitrophenyl)propanoate
SMILESCOC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O6/c1-19-10(14)8(11)4-6-2-3-7(12(15)16)5-9(6)13(17)18/h2-3,5,8H,4,11H2,1H3
InChIKeyROUPILGDIOVKBD-UHFFFAOYSA-N
XLogP0.55
TPSA138.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
methyl (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011
2-amino-3-(2,4-dinitrophenyl)propanamide
CID 66222854
2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid
CID 171238309
methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
CID 171238149
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate
CID 170883403
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate
CID 57176735
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
CID 171238261

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2,4-dinitrophenyl)propanoate?
The IUPAC name of methyl 2-amino-3-(2,4-dinitrophenyl)propanoate (CID 66222638) is methyl 2-amino-3-(2,4-dinitrophenyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(2,4-dinitrophenyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(2,4-dinitrophenyl)propanoate is COC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-amino-3-(2,4-dinitrophenyl)propanoate?
The InChIKey is ROUPILGDIOVKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O6/c1-19-10(14)8(11)4-6-2-3-7(12(15)16)5-9(6)13(17)18/h2-3,5,8H,4,11H2,1H3.
What are the key properties of methyl 2-amino-3-(2,4-dinitrophenyl)propanoate?
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate has a molecular weight of 269.21 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2,4-dinitrophenyl)propanoate is sourced from PubChem (CID 66222638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).