3-(2,4-dinitroanilino)-3-methylbutanamide

C11H14N4O5 — CID 106097340

IUPAC3-(2,4-dinitroanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O5/c1-11(2,6-10(12)16)13-8-4-3-7(14(17)18)5-9(8)15(19)20/h3-5,13H,6H2,1-2H3,(H2,12,16)
InChIKeyIGGLQTUOUVBKNX-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.57
Rot. Bonds6

About 3-(2,4-dinitroanilino)-3-methylbutanamide

3-(2,4-dinitroanilino)-3-methylbutanamide (PubChem CID 106097340) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-(2,4-dinitroanilino)-3-methylbutanamide.

Molecular Properties

Compound Name3-(2,4-dinitroanilino)-3-methylbutanamide
PubChem CID106097340
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name3-(2,4-dinitroanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O5/c1-11(2,6-10(12)16)13-8-4-3-7(14(17)18)5-9(8)15(19)20/h3-5,13H,6H2,1-2H3,(H2,12,16)
InChIKeyIGGLQTUOUVBKNX-UHFFFAOYSA-N
XLogP1.57
TPSA141.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.57
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

3-(4-bromo-2-nitroanilino)-3-methylbutanamide
CID 114142968
3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid
CID 106096887
4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid
CID 106096925
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
3-(2-fluoro-4-nitroanilino)-3-methylbutanoic acid
CID 64700785
4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
CID 55163339
3-(4-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 64700001
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614
(2,4-dinitrophenyl)hydrazine;propan-2-one
CID 162068337
2-(2,4-dinitroanilino)acetate
CID 4738135
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
CID 106097168

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitroanilino)-3-methylbutanamide?
The IUPAC name of 3-(2,4-dinitroanilino)-3-methylbutanamide (CID 106097340) is 3-(2,4-dinitroanilino)-3-methylbutanamide.
What is the SMILES notation for 3-(2,4-dinitroanilino)-3-methylbutanamide?
The canonical SMILES for 3-(2,4-dinitroanilino)-3-methylbutanamide is CC(C)(CC(N)=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-(2,4-dinitroanilino)-3-methylbutanamide?
The InChIKey is IGGLQTUOUVBKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-11(2,6-10(12)16)13-8-4-3-7(14(17)18)5-9(8)15(19)20/h3-5,13H,6H2,1-2H3,(H2,12,16).
What are the key properties of 3-(2,4-dinitroanilino)-3-methylbutanamide?
3-(2,4-dinitroanilino)-3-methylbutanamide has a molecular weight of 282.26 g/mol, XLogP of 1.57, 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)-3-methylbutanamide is sourced from PubChem (CID 106097340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).