methyl 2-(2,4-dinitroanilino)-2-oxoacetate

C9H7N3O7 — CID 5251417

IUPACmethyl 2-(2,4-dinitroanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O7/c1-19-9(14)8(13)10-6-3-2-5(11(15)16)4-7(6)12(17)18/h2-4H,1H3,(H,10,13)
InChIKeyIQXSSSDDKNABMQ-UHFFFAOYSA-N
MW269.17 g/mol
LogP0.61
Rot. Bonds3

About methyl 2-(2,4-dinitroanilino)-2-oxoacetate

methyl 2-(2,4-dinitroanilino)-2-oxoacetate (PubChem CID 5251417) has the molecular formula C9H7N3O7 and a molecular weight of 269.17 g/mol. Its IUPAC name is methyl 2-(2,4-dinitroanilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(2,4-dinitroanilino)-2-oxoacetate
PubChem CID5251417
Molecular FormulaC9H7N3O7
Molecular Weight269.17 g/mol
Exact Mass269.03
IUPAC Namemethyl 2-(2,4-dinitroanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O7/c1-19-9(14)8(13)10-6-3-2-5(11(15)16)4-7(6)12(17)18/h2-4H,1H3,(H,10,13)
InChIKeyIQXSSSDDKNABMQ-UHFFFAOYSA-N
XLogP0.61
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_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

(2,4-dinitrophenyl)carbamic acid
CID 154114547
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
1-(2,4-dinitrophenyl)-3-nitrourea
CID 12548690
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
N-(2,4-dinitrophenyl)-2-methyl-3-nitrobenzamide
CID 4674199
dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate
CID 23265733
methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 151575271
(2,4-dinitrophenyl)hydrazine;propan-2-one
CID 162068337
1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide
CID 628714
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628
N-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 2748511
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dinitroanilino)-2-oxoacetate?
The IUPAC name of methyl 2-(2,4-dinitroanilino)-2-oxoacetate (CID 5251417) is methyl 2-(2,4-dinitroanilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(2,4-dinitroanilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(2,4-dinitroanilino)-2-oxoacetate is COC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(2,4-dinitroanilino)-2-oxoacetate?
The InChIKey is IQXSSSDDKNABMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O7/c1-19-9(14)8(13)10-6-3-2-5(11(15)16)4-7(6)12(17)18/h2-4H,1H3,(H,10,13).
What are the key properties of methyl 2-(2,4-dinitroanilino)-2-oxoacetate?
methyl 2-(2,4-dinitroanilino)-2-oxoacetate has a molecular weight of 269.17 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dinitroanilino)-2-oxoacetate is sourced from PubChem (CID 5251417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).