dimethyl 2-(2,4-dinitrophenyl)propanedioate

C11H10N2O8 — CID 3744583

IUPACdimethyl 2-(2,4-dinitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O8/c1-20-10(14)9(11(15)21-2)7-4-3-6(12(16)17)5-8(7)13(18)19/h3-5,9H,1-2H3
InChIKeyYFDXRBRLHPIEKO-UHFFFAOYSA-N
MW298.21 g/mol
LogP0.93
Rot. Bonds5

About dimethyl 2-(2,4-dinitrophenyl)propanedioate

dimethyl 2-(2,4-dinitrophenyl)propanedioate (PubChem CID 3744583) has the molecular formula C11H10N2O8 and a molecular weight of 298.21 g/mol. Its IUPAC name is dimethyl 2-(2,4-dinitrophenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,4-dinitrophenyl)propanedioate
PubChem CID3744583
Molecular FormulaC11H10N2O8
Molecular Weight298.21 g/mol
Exact Mass298.04
IUPAC Namedimethyl 2-(2,4-dinitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O8/c1-20-10(14)9(11(15)21-2)7-4-3-6(12(16)17)5-8(7)13(18)19/h3-5,9H,1-2H3
InChIKeyYFDXRBRLHPIEKO-UHFFFAOYSA-N
XLogP0.93
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 (2S)-2-(2,4-dinitrophenyl)propanoate
CID 57415967
dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate
CID 6710418
dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate
CID 131637549
methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate
CID 2311576
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
(1S)-1-(2,4-dinitrophenyl)ethanamine
CID 54102317
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
methyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate
CID 141252706
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate
CID 170351423

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,4-dinitrophenyl)propanedioate?
The IUPAC name of dimethyl 2-(2,4-dinitrophenyl)propanedioate (CID 3744583) is dimethyl 2-(2,4-dinitrophenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2,4-dinitrophenyl)propanedioate?
The canonical SMILES for dimethyl 2-(2,4-dinitrophenyl)propanedioate is COC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-(2,4-dinitrophenyl)propanedioate?
The InChIKey is YFDXRBRLHPIEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O8/c1-20-10(14)9(11(15)21-2)7-4-3-6(12(16)17)5-8(7)13(18)19/h3-5,9H,1-2H3.
What are the key properties of dimethyl 2-(2,4-dinitrophenyl)propanedioate?
dimethyl 2-(2,4-dinitrophenyl)propanedioate has a molecular weight of 298.21 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,4-dinitrophenyl)propanedioate is sourced from PubChem (CID 3744583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).