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

C11H14N4O5 — CID 103801571

IUPAC2-(2,4-dinitroanilino)-3-methylbutanamide
SMILESCC(C)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H14N4O5/c1-6(2)10(11(12)16)13-8-4-3-7(14(17)18)5-9(8)15(19)20/h3-6,10,13H,1-2H3,(H2,12,16)
InChIKeySHRMWKDGOZCBDI-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.42
Rot. Bonds6

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

2-(2,4-dinitroanilino)-3-methylbutanamide (PubChem CID 103801571) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-(2,4-dinitroanilino)-3-methylbutanamide.

Molecular Properties

Compound Name2-(2,4-dinitroanilino)-3-methylbutanamide
PubChem CID103801571
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name2-(2,4-dinitroanilino)-3-methylbutanamide
SMILESCC(C)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H14N4O5/c1-6(2)10(11(12)16)13-8-4-3-7(14(17)18)5-9(8)15(19)20/h3-6,10,13H,1-2H3,(H2,12,16)
InChIKeySHRMWKDGOZCBDI-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
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

methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
3-methyl-2-(2-nitroanilino)butanamide
CID 75429977
(2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide
CID 10428137
(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
CID 97327394
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide
CID 106345938
2-(5-fluoro-2-nitroanilino)-3-methylbutanamide
CID 106346093
N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline
CID 115685841
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid
CID 146170366
(2,4-dinitroanilino) 2-methylpropanoate
CID 19598617
(2,4-dinitrophenyl)hydrazine;propan-2-one
CID 162068337

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitroanilino)-3-methylbutanamide?
The IUPAC name of 2-(2,4-dinitroanilino)-3-methylbutanamide (CID 103801571) is 2-(2,4-dinitroanilino)-3-methylbutanamide.
What is the SMILES notation for 2-(2,4-dinitroanilino)-3-methylbutanamide?
The canonical SMILES for 2-(2,4-dinitroanilino)-3-methylbutanamide is CC(C)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 2-(2,4-dinitroanilino)-3-methylbutanamide?
The InChIKey is SHRMWKDGOZCBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-6(2)10(11(12)16)13-8-4-3-7(14(17)18)5-9(8)15(19)20/h3-6,10,13H,1-2H3,(H2,12,16).
What are the key properties of 2-(2,4-dinitroanilino)-3-methylbutanamide?
2-(2,4-dinitroanilino)-3-methylbutanamide has a molecular weight of 282.26 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitroanilino)-3-methylbutanamide is sourced from PubChem (CID 103801571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).