2-(4-methyl-2,6-dinitroanilino)butanamide

C11H14N4O5 — CID 57083279

IUPAC2-(4-methyl-2,6-dinitroanilino)butanamide
SMILESCCC(Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H14N4O5/c1-3-7(11(12)16)13-10-8(14(17)18)4-6(2)5-9(10)15(19)20/h4-5,7,13H,3H2,1-2H3,(H2,12,16)
InChIKeyRBTFTWAYGROKSL-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.49
Rot. Bonds6

About 2-(4-methyl-2,6-dinitroanilino)butanamide

2-(4-methyl-2,6-dinitroanilino)butanamide (PubChem CID 57083279) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-(4-methyl-2,6-dinitroanilino)butanamide.

Molecular Properties

Compound Name2-(4-methyl-2,6-dinitroanilino)butanamide
PubChem CID57083279
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name2-(4-methyl-2,6-dinitroanilino)butanamide
SMILESCCC(Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H14N4O5/c1-3-7(11(12)16)13-10-8(14(17)18)4-6(2)5-9(10)15(19)20/h4-5,7,13H,3H2,1-2H3,(H2,12,16)
InChIKeyRBTFTWAYGROKSL-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
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

2-(4-methyl-2,6-dinitroanilino)pentanethioamide
CID 57104700
methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate
CID 7060364
2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid
CID 3781177
ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide
CID 165340031
(2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate
CID 7085200
N-(2,4-dimethyl-6-nitrophenyl)propanamide
CID 66522913
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate
CID 7103888
(2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide
CID 154294390
2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine
CID 54236924
2-(4,5-dimethyl-2-nitroanilino)butanoic acid
CID 113292604
2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide
CID 55144333

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2,6-dinitroanilino)butanamide?
The IUPAC name of 2-(4-methyl-2,6-dinitroanilino)butanamide (CID 57083279) is 2-(4-methyl-2,6-dinitroanilino)butanamide.
What is the SMILES notation for 2-(4-methyl-2,6-dinitroanilino)butanamide?
The canonical SMILES for 2-(4-methyl-2,6-dinitroanilino)butanamide is CCC(Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 2-(4-methyl-2,6-dinitroanilino)butanamide?
The InChIKey is RBTFTWAYGROKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-3-7(11(12)16)13-10-8(14(17)18)4-6(2)5-9(10)15(19)20/h4-5,7,13H,3H2,1-2H3,(H2,12,16).
What are the key properties of 2-(4-methyl-2,6-dinitroanilino)butanamide?
2-(4-methyl-2,6-dinitroanilino)butanamide has a molecular weight of 282.26 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2,6-dinitroanilino)butanamide is sourced from PubChem (CID 57083279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).