N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline

C11H14N4O5 — CID 121223043

IUPACN-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline
SMILESCOCC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O5/c1-8(5-6-20-2)12-13-10-4-3-9(14(16)17)7-11(10)15(18)19/h3-4,7,13H,5-6H2,1-2H3/b12-8+
InChIKeyYQYQBBNGDFAQHV-XYOKQWHBSA-N
MW282.26 g/mol
LogP2.33
Rot. Bonds7

About N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline

N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline (PubChem CID 121223043) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline
PubChem CID121223043
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC NameN-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline
SMILESCOCC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O5/c1-8(5-6-20-2)12-13-10-4-3-9(14(16)17)7-11(10)15(18)19/h3-4,7,13H,5-6H2,1-2H3/b12-8+
InChIKeyYQYQBBNGDFAQHV-XYOKQWHBSA-N
XLogP2.33
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate
CID 177458536
N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline
CID 10455130
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol
CID 6045361
N-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline
CID 3785049
(4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one
CID 177405616
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
[(Z)-C-dimethoxyphosphoryl-N-(2,4-dinitroanilino)carbonimidoyl]-methoxyphosphinic acid
CID 10094435
methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 151575271
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
CID 131875295

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline (CID 121223043) is N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline is COCC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline?
The InChIKey is YQYQBBNGDFAQHV-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-8(5-6-20-2)12-13-10-4-3-9(14(16)17)7-11(10)15(18)19/h3-4,7,13H,5-6H2,1-2H3/b12-8+.
What are the key properties of N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline?
N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline has a molecular weight of 282.26 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 121223043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).