2-(2,4-dinitroanilino)acetate

C8H6N3O6- — CID 4738135

IUPAC2-(2,4-dinitroanilino)acetate
SMILESO=C([O-])CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)/p-1
InChIKeyRQPREKYEHBAOAR-UHFFFAOYSA-M
MW240.15 g/mol
LogP-0.34
Rot. Bonds5

About 2-(2,4-dinitroanilino)acetate

2-(2,4-dinitroanilino)acetate (PubChem CID 4738135) has the molecular formula C8H6N3O6- and a molecular weight of 240.15 g/mol. Its IUPAC name is 2-(2,4-dinitroanilino)acetate.

Molecular Properties

Compound Name2-(2,4-dinitroanilino)acetate
PubChem CID4738135
Molecular FormulaC8H6N3O6-
Molecular Weight240.15 g/mol
Exact Mass240.03
IUPAC Name2-(2,4-dinitroanilino)acetate
SMILESO=C([O-])CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)/p-1
InChIKeyRQPREKYEHBAOAR-UHFFFAOYSA-M
XLogP-0.34
TPSA138.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.15
LogP ≤ 5-0.34
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

4-(2,4-dinitroanilino)-3-oxobutanoic acid
CID 155683066
2-(2,4-dinitroanilino)-N-methylacetamide
CID 60647475
2-(2,4-dinitroanilino)-N-ethylacetamide
CID 60653895
diazomethanone;2-(2,4-dinitroanilino)acetic acid
CID 20833188
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
(2,4-dinitrophenyl)carbamic acid
CID 154114547
N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide
CID 9185550
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline
CID 54929661
4-[(2,4-dinitroanilino)methyl]phenol
CID 46530969

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitroanilino)acetate?
The IUPAC name of 2-(2,4-dinitroanilino)acetate (CID 4738135) is 2-(2,4-dinitroanilino)acetate.
What is the SMILES notation for 2-(2,4-dinitroanilino)acetate?
The canonical SMILES for 2-(2,4-dinitroanilino)acetate is O=C([O-])CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dinitroanilino)acetate?
The InChIKey is RQPREKYEHBAOAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)/p-1.
What are the key properties of 2-(2,4-dinitroanilino)acetate?
2-(2,4-dinitroanilino)acetate has a molecular weight of 240.15 g/mol, XLogP of -0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitroanilino)acetate is sourced from PubChem (CID 4738135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).