bis(diazomethylbenzene);hydrate

C14H14N4O — CID 21319266

IUPACbis(diazomethylbenzene);hydrate
SMILESO.[N-]=[N+]=Cc1ccccc1.[N-]=[N+]=Cc1ccccc1
InChIInChI=1S/2C7H6N2.H2O/c2*8-9-6-7-4-2-1-3-5-7;/h2*1-6H;1H2
InChIKeyHBLDCVLDKVIQES-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.85
Rot. Bonds2

About bis(diazomethylbenzene);hydrate

bis(diazomethylbenzene);hydrate (PubChem CID 21319266) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is bis(diazomethylbenzene);hydrate.

Molecular Properties

Compound Namebis(diazomethylbenzene);hydrate
PubChem CID21319266
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Namebis(diazomethylbenzene);hydrate
SMILESO.[N-]=[N+]=Cc1ccccc1.[N-]=[N+]=Cc1ccccc1
InChIInChI=1S/2C7H6N2.H2O/c2*8-9-6-7-4-2-1-3-5-7;/h2*1-6H;1H2
InChIKeyHBLDCVLDKVIQES-UHFFFAOYSA-N
XLogP1.85
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(diazomethylbenzene);hydrate?
The IUPAC name of bis(diazomethylbenzene);hydrate (CID 21319266) is bis(diazomethylbenzene);hydrate.
What is the SMILES notation for bis(diazomethylbenzene);hydrate?
The canonical SMILES for bis(diazomethylbenzene);hydrate is O.[N-]=[N+]=Cc1ccccc1.[N-]=[N+]=Cc1ccccc1.
What is the InChIKey of bis(diazomethylbenzene);hydrate?
The InChIKey is HBLDCVLDKVIQES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6N2.H2O/c2*8-9-6-7-4-2-1-3-5-7;/h2*1-6H;1H2.
What are the key properties of bis(diazomethylbenzene);hydrate?
bis(diazomethylbenzene);hydrate has a molecular weight of 254.29 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diazomethylbenzene);hydrate is sourced from PubChem (CID 21319266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).