4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal

C12H15N3O5S2 — CID 57029615

IUPAC4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal
SMILESO=CCCCSSCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5S2/c16-6-1-2-7-21-22-8-5-13-11-4-3-10(14(17)18)9-12(11)15(19)20/h3-4,6,9,13H,1-2,5,7-8H2
InChIKeyDOIQCWNQUCKHSL-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.28
Rot. Bonds11

About 4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal

4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal (PubChem CID 57029615) has the molecular formula C12H15N3O5S2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal.

Molecular Properties

Compound Name4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal
PubChem CID57029615
Molecular FormulaC12H15N3O5S2
Molecular Weight345.40 g/mol
Exact Mass345.05
IUPAC Name4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal
SMILESO=CCCCSSCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5S2/c16-6-1-2-7-21-22-8-5-13-11-4-3-10(14(17)18)9-12(11)15(19)20/h3-4,6,9,13H,1-2,5,7-8H2
InChIKeyDOIQCWNQUCKHSL-UHFFFAOYSA-N
XLogP3.28
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
6-(2-nitro-4-prop-1-ynylanilino)hexanal
CID 176786839
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
3-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide
CID 36729413
2-diazo-N-[2-(2,4-dinitroanilino)ethyl]acetamide
CID 54153970
2-(2,4-dinitroanilino)acetate
CID 4738135

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal?
The IUPAC name of 4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal (CID 57029615) is 4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal.
What is the SMILES notation for 4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal?
The canonical SMILES for 4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal is O=CCCCSSCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal?
The InChIKey is DOIQCWNQUCKHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S2/c16-6-1-2-7-21-22-8-5-13-11-4-3-10(14(17)18)9-12(11)15(19)20/h3-4,6,9,13H,1-2,5,7-8H2.
What are the key properties of 4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal?
4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal has a molecular weight of 345.40 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal is sourced from PubChem (CID 57029615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).