4-methyl-N-[2-[(4-nitrophenyl)disulfanyl]ethyldiazenyl]aniline

C15H16N4O2S2 — CID 19904667

IUPAC4-methyl-N-[2-[(4-nitrophenyl)disulfanyl]ethyldiazenyl]aniline
SMILESCc1ccc(N/N=N/CCSSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H16N4O2S2/c1-12-2-4-13(5-3-12)17-18-16-10-11-22-23-15-8-6-14(7-9-15)19(20)21/h2-9H,10-11H2,1H3,(H,16,17)
InChIKeyZMJAYTIOQLWWNB-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.12
Rot. Bonds8

About 4-methyl-N-[2-[(4-nitrophenyl)disulfanyl]ethyldiazenyl]aniline

4-methyl-N-[2-[(4-nitrophenyl)disulfanyl]ethyldiazenyl]aniline (PubChem CID 19904667) has the molecular formula C15H16N4O2S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-methyl-N-[2-[(4-nitrophenyl)disulfanyl]ethyldiazenyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[2-[(4-nitrophenyl)disulfanyl]ethyldiazenyl]aniline
PubChem CID19904667
Molecular FormulaC15H16N4O2S2
Molecular Weight348.45 g/mol
Exact Mass348.07
IUPAC Name4-methyl-N-[2-[(4-nitrophenyl)disulfanyl]ethyldiazenyl]aniline
SMILESCc1ccc(N/N=N/CCSSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H16N4O2S2/c1-12-2-4-13(5-3-12)17-18-16-10-11-22-23-15-8-6-14(7-9-15)19(20)21/h2-9H,10-11H2,1H3,(H,16,17)
InChIKeyZMJAYTIOQLWWNB-UHFFFAOYSA-N
XLogP5.12
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(4-nitrophenyl)disulfanyl]ethyldiazenyl]aniline?
The IUPAC name of 4-methyl-N-[2-[(4-nitrophenyl)disulfanyl]ethyldiazenyl]aniline (CID 19904667) is 4-methyl-N-[2-[(4-nitrophenyl)disulfanyl]ethyldiazenyl]aniline.
What is the SMILES notation for 4-methyl-N-[2-[(4-nitrophenyl)disulfanyl]ethyldiazenyl]aniline?
The canonical SMILES for 4-methyl-N-[2-[(4-nitrophenyl)disulfanyl]ethyldiazenyl]aniline is Cc1ccc(N/N=N/CCSSc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-methyl-N-[2-[(4-nitrophenyl)disulfanyl]ethyldiazenyl]aniline?
The InChIKey is ZMJAYTIOQLWWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S2/c1-12-2-4-13(5-3-12)17-18-16-10-11-22-23-15-8-6-14(7-9-15)19(20)21/h2-9H,10-11H2,1H3,(H,16,17).
What are the key properties of 4-methyl-N-[2-[(4-nitrophenyl)disulfanyl]ethyldiazenyl]aniline?
4-methyl-N-[2-[(4-nitrophenyl)disulfanyl]ethyldiazenyl]aniline has a molecular weight of 348.45 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(4-nitrophenyl)disulfanyl]ethyldiazenyl]aniline is sourced from PubChem (CID 19904667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).