2-(N-methyl-2,4-dinitroanilino)acetate

C9H8N3O6- — CID 7099160

IUPAC2-(N-methyl-2,4-dinitroanilino)acetate
SMILESCN(CC(=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O6/c1-10(5-9(13)14)7-3-2-6(11(15)16)4-8(7)12(17)18/h2-4H,5H2,1H3,(H,13,14)/p-1
InChIKeySDUKWLYCRWBFJD-UHFFFAOYSA-M
MW254.18 g/mol
LogP-0.31
Rot. Bonds5

About 2-(N-methyl-2,4-dinitroanilino)acetate

2-(N-methyl-2,4-dinitroanilino)acetate (PubChem CID 7099160) has the molecular formula C9H8N3O6- and a molecular weight of 254.18 g/mol. Its IUPAC name is 2-(N-methyl-2,4-dinitroanilino)acetate.

Molecular Properties

Compound Name2-(N-methyl-2,4-dinitroanilino)acetate
PubChem CID7099160
Molecular FormulaC9H8N3O6-
Molecular Weight254.18 g/mol
Exact Mass254.04
IUPAC Name2-(N-methyl-2,4-dinitroanilino)acetate
SMILESCN(CC(=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O6/c1-10(5-9(13)14)7-3-2-6(11(15)16)4-8(7)12(17)18/h2-4H,5H2,1H3,(H,13,14)/p-1
InChIKeySDUKWLYCRWBFJD-UHFFFAOYSA-M
XLogP-0.31
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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)-methylcarbamic acid
CID 163792600
N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide
CID 9110807
N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 26448032
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
CID 9182298
N-cyclopropyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 38006514
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648
N-(2,4-dinitrophenyl)butanehydrazide
CID 132775513
N',N'-bis(2,4-dinitrophenyl)oxamide
CID 53437177
2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid
CID 122052210
2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol
CID 102636088
N,N-dibutyl-2,4-dinitroaniline
CID 15758071

Frequently Asked Questions

What is the IUPAC name of 2-(N-methyl-2,4-dinitroanilino)acetate?
The IUPAC name of 2-(N-methyl-2,4-dinitroanilino)acetate (CID 7099160) is 2-(N-methyl-2,4-dinitroanilino)acetate.
What is the SMILES notation for 2-(N-methyl-2,4-dinitroanilino)acetate?
The canonical SMILES for 2-(N-methyl-2,4-dinitroanilino)acetate is CN(CC(=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(N-methyl-2,4-dinitroanilino)acetate?
The InChIKey is SDUKWLYCRWBFJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9N3O6/c1-10(5-9(13)14)7-3-2-6(11(15)16)4-8(7)12(17)18/h2-4H,5H2,1H3,(H,13,14)/p-1.
What are the key properties of 2-(N-methyl-2,4-dinitroanilino)acetate?
2-(N-methyl-2,4-dinitroanilino)acetate has a molecular weight of 254.18 g/mol, XLogP of -0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methyl-2,4-dinitroanilino)acetate is sourced from PubChem (CID 7099160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).