4-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]butanoic acid

C17H18N4O4 — CID 4162554

IUPAC4-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]butanoic acid
SMILESCN(CCCC(=O)O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N4O4/c1-20(12-2-3-17(22)23)15-8-4-13(5-9-15)18-19-14-6-10-16(11-7-14)21(24)25/h4-11H,2-3,12H2,1H3,(H,22,23)/b19-18+
InChIKeyFLSBHQJVJRJLRN-VHEBQXMUSA-N
MW342.36 g/mol
LogP4.31
Rot. Bonds8

About 4-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]butanoic acid

4-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]butanoic acid (PubChem CID 4162554) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 4-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]butanoic acid.

Molecular Properties

Compound Name4-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]butanoic acid
PubChem CID4162554
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name4-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]butanoic acid
SMILESCN(CCCC(=O)O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N4O4/c1-20(12-2-3-17(22)23)15-8-4-13(5-9-15)18-19-14-6-10-16(11-7-14)21(24)25/h4-11H,2-3,12H2,1H3,(H,22,23)/b19-18+
InChIKeyFLSBHQJVJRJLRN-VHEBQXMUSA-N
XLogP4.31
TPSA108.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]butanoic acid?
The IUPAC name of 4-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]butanoic acid (CID 4162554) is 4-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]butanoic acid.
What is the SMILES notation for 4-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]butanoic acid?
The canonical SMILES for 4-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]butanoic acid is CN(CCCC(=O)O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]butanoic acid?
The InChIKey is FLSBHQJVJRJLRN-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-20(12-2-3-17(22)23)15-8-4-13(5-9-15)18-19-14-6-10-16(11-7-14)21(24)25/h4-11H,2-3,12H2,1H3,(H,22,23)/b19-18+.
What are the key properties of 4-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]butanoic acid?
4-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]butanoic acid has a molecular weight of 342.36 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]butanoic acid is sourced from PubChem (CID 4162554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).