2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene

C12H12N4O4 — CID 131880074

IUPAC2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene
SMILESC=C(C)C(C)=C/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c1-8(2)9(3)7-13-14-11-5-4-10(15(17)18)6-12(11)16(19)20/h4-7H,1H2,2-3H3/b9-7?,14-13+
InChIKeyUAARKNXWSZWJIX-IBVVYBLGSA-N
MW276.25 g/mol
LogP4.07
Rot. Bonds5

About 2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene

2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene (PubChem CID 131880074) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene.

Molecular Properties

Compound Name2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene
PubChem CID131880074
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene
SMILESC=C(C)C(C)=C/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c1-8(2)9(3)7-13-14-11-5-4-10(15(17)18)6-12(11)16(19)20/h4-7H,1H2,2-3H3/b9-7?,14-13+
InChIKeyUAARKNXWSZWJIX-IBVVYBLGSA-N
XLogP4.07
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene?
The IUPAC name of 2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene (CID 131880074) is 2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene.
What is the SMILES notation for 2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene?
The canonical SMILES for 2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene is C=C(C)C(C)=C/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene?
The InChIKey is UAARKNXWSZWJIX-IBVVYBLGSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-8(2)9(3)7-13-14-11-5-4-10(15(17)18)6-12(11)16(19)20/h4-7H,1H2,2-3H3/b9-7?,14-13+.
What are the key properties of 2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene?
2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene has a molecular weight of 276.25 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene is sourced from PubChem (CID 131880074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).