3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid

C11H13N3O6 — CID 115427614

IUPAC3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13N3O6/c1-11(2,10(15)16)6-12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-5,12H,6H2,1-2H3,(H,15,16)
InChIKeyDZYVNFHYXWKVCY-UHFFFAOYSA-N
MW283.24 g/mol
LogP2.03
Rot. Bonds6

About 3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid

3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid (PubChem CID 115427614) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is 3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
PubChem CID115427614
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13N3O6/c1-11(2,10(15)16)6-12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-5,12H,6H2,1-2H3,(H,15,16)
InChIKeyDZYVNFHYXWKVCY-UHFFFAOYSA-N
XLogP2.03
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol
CID 66169292
2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline
CID 54929661
2-(2,4-dinitroanilino)acetate
CID 4738135
4-[1-(2,4-dinitroanilino)propan-2-yloxy]-2,2-dimethylbutanoic acid
CID 89263675
3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol
CID 104858610
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936
4-(2,4-dinitroanilino)-3-oxobutanoic acid
CID 155683066
2-(2,4-dinitroanilino)-N-methylacetamide
CID 60647475
(2,4-dinitrophenyl)carbamic acid
CID 154114547
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
2-(2,4-dinitroanilino)-N-ethylacetamide
CID 60653895

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid (CID 115427614) is 3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid is CC(C)(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid?
The InChIKey is DZYVNFHYXWKVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c1-11(2,10(15)16)6-12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-5,12H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid?
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid has a molecular weight of 283.24 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).