cyclohexa-1,3-dien-5-yne;2-diazoniobenzoate;methane;molecular nitrogen

C14H12N4O2 — CID 160912340

IUPACcyclohexa-1,3-dien-5-yne;2-diazoniobenzoate;methane;molecular nitrogen
SMILESC.N#N.N#[N+]c1ccccc1C(=O)[O-].c1ccccc#1
InChIInChI=1S/C7H4N2O2.C6H4.CH4.N2/c8-9-6-4-2-1-3-5(6)7(10)11;1-2-4-6-5-3-1;;1-2/h1-4H;1-4H;1H4;
InChIKeyOEQMIXUEFCWSRR-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.49
Rot. Bonds1

About cyclohexa-1,3-dien-5-yne;2-diazoniobenzoate;methane;molecular nitrogen

cyclohexa-1,3-dien-5-yne;2-diazoniobenzoate;methane;molecular nitrogen (PubChem CID 160912340) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is cyclohexa-1,3-dien-5-yne;2-diazoniobenzoate;methane;molecular nitrogen.

Molecular Properties

Compound Namecyclohexa-1,3-dien-5-yne;2-diazoniobenzoate;methane;molecular nitrogen
PubChem CID160912340
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Namecyclohexa-1,3-dien-5-yne;2-diazoniobenzoate;methane;molecular nitrogen
SMILESC.N#N.N#[N+]c1ccccc1C(=O)[O-].c1ccccc#1
InChIInChI=1S/C7H4N2O2.C6H4.CH4.N2/c8-9-6-4-2-1-3-5(6)7(10)11;1-2-4-6-5-3-1;;1-2/h1-4H;1-4H;1H4;
InChIKeyOEQMIXUEFCWSRR-UHFFFAOYSA-N
XLogP2.49
TPSA115.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-5-yne;2-diazoniobenzoate;methane;molecular nitrogen?
The IUPAC name of cyclohexa-1,3-dien-5-yne;2-diazoniobenzoate;methane;molecular nitrogen (CID 160912340) is cyclohexa-1,3-dien-5-yne;2-diazoniobenzoate;methane;molecular nitrogen.
What is the SMILES notation for cyclohexa-1,3-dien-5-yne;2-diazoniobenzoate;methane;molecular nitrogen?
The canonical SMILES for cyclohexa-1,3-dien-5-yne;2-diazoniobenzoate;methane;molecular nitrogen is C.N#N.N#[N+]c1ccccc1C(=O)[O-].c1ccccc#1.
What is the InChIKey of cyclohexa-1,3-dien-5-yne;2-diazoniobenzoate;methane;molecular nitrogen?
The InChIKey is OEQMIXUEFCWSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2.C6H4.CH4.N2/c8-9-6-4-2-1-3-5(6)7(10)11;1-2-4-6-5-3-1;;1-2/h1-4H;1-4H;1H4;.
What are the key properties of cyclohexa-1,3-dien-5-yne;2-diazoniobenzoate;methane;molecular nitrogen?
cyclohexa-1,3-dien-5-yne;2-diazoniobenzoate;methane;molecular nitrogen has a molecular weight of 268.28 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-5-yne;2-diazoniobenzoate;methane;molecular nitrogen is sourced from PubChem (CID 160912340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).