methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate

C11H12N4O6 — CID 91435409

IUPACmethyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate
SMILESCOC(=O)CC(C)/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O6/c1-7(5-11(16)21-2)12-13-9-4-3-8(14(17)18)6-10(9)15(19)20/h3-4,6-7H,5H2,1-2H3/b13-12+
InChIKeyNUFLEJHWFQSUFM-OUKQBFOZSA-N
MW296.24 g/mol
LogP2.54
Rot. Bonds6

About methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate

methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate (PubChem CID 91435409) has the molecular formula C11H12N4O6 and a molecular weight of 296.24 g/mol. Its IUPAC name is methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate
PubChem CID91435409
Molecular FormulaC11H12N4O6
Molecular Weight296.24 g/mol
Exact Mass296.08
IUPAC Namemethyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate
SMILESCOC(=O)CC(C)/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O6/c1-7(5-11(16)21-2)12-13-9-4-3-8(14(17)18)6-10(9)15(19)20/h3-4,6-7H,5H2,1-2H3/b13-12+
InChIKeyNUFLEJHWFQSUFM-OUKQBFOZSA-N
XLogP2.54
TPSA137.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate?
The IUPAC name of methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate (CID 91435409) is methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate.
What is the SMILES notation for methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate?
The canonical SMILES for methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate is COC(=O)CC(C)/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate?
The InChIKey is NUFLEJHWFQSUFM-OUKQBFOZSA-N. The full InChI is InChI=1S/C11H12N4O6/c1-7(5-11(16)21-2)12-13-9-4-3-8(14(17)18)6-10(9)15(19)20/h3-4,6-7H,5H2,1-2H3/b13-12+.
What are the key properties of methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate?
methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate has a molecular weight of 296.24 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate is sourced from PubChem (CID 91435409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).