ethyl 4-(2,4-dinitroanilino)butanoate

C12H15N3O6 — CID 2836112

IUPACethyl 4-(2,4-dinitroanilino)butanoate
SMILESCCOC(=O)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O6/c1-2-21-12(16)4-3-7-13-10-6-5-9(14(17)18)8-11(10)15(19)20/h5-6,8,13H,2-4,7H2,1H3
InChIKeyCICHBUDMCYNBSO-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.26
Rot. Bonds8

About ethyl 4-(2,4-dinitroanilino)butanoate

ethyl 4-(2,4-dinitroanilino)butanoate (PubChem CID 2836112) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is ethyl 4-(2,4-dinitroanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2,4-dinitroanilino)butanoate
PubChem CID2836112
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Nameethyl 4-(2,4-dinitroanilino)butanoate
SMILESCCOC(=O)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O6/c1-2-21-12(16)4-3-7-13-10-6-5-9(14(17)18)8-11(10)15(19)20/h5-6,8,13H,2-4,7H2,1H3
InChIKeyCICHBUDMCYNBSO-UHFFFAOYSA-N
XLogP2.26
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 4-(2-bromo-4-nitroanilino)butanoate
CID 64579336
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
ethyl 2-[(2,4-dinitroanilino)diazenyl]acetate
CID 134985198
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate
CID 22181355
ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
CID 6147446
ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate
CID 80844400
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate
CID 64578558
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dinitroanilino)butanoate?
The IUPAC name of ethyl 4-(2,4-dinitroanilino)butanoate (CID 2836112) is ethyl 4-(2,4-dinitroanilino)butanoate.
What is the SMILES notation for ethyl 4-(2,4-dinitroanilino)butanoate?
The canonical SMILES for ethyl 4-(2,4-dinitroanilino)butanoate is CCOC(=O)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-(2,4-dinitroanilino)butanoate?
The InChIKey is CICHBUDMCYNBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-2-21-12(16)4-3-7-13-10-6-5-9(14(17)18)8-11(10)15(19)20/h5-6,8,13H,2-4,7H2,1H3.
What are the key properties of ethyl 4-(2,4-dinitroanilino)butanoate?
ethyl 4-(2,4-dinitroanilino)butanoate has a molecular weight of 297.27 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dinitroanilino)butanoate is sourced from PubChem (CID 2836112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).