CID 67680626

C8H11N6- — CID 67680626

IUPAC—
SMILESCc1ccccc1C.[N-]=[N+]=N.[N-]=[N+]=[N-]
InChIInChI=1S/C8H10.HN3.N3/c1-7-5-3-4-6-8(7)2;2*1-3-2/h3-6H,1-2H3;1H;/q;;-1
InChIKeyBJTBUCQNVNDOAX-UHFFFAOYSA-N
MW191.22 g/mol
LogP4.05
Rot. Bonds

About CID 67680626

CID 67680626 (PubChem CID 67680626) has the molecular formula C8H11N6- and a molecular weight of 191.22 g/mol.

Molecular Properties

Compound NameCID 67680626
PubChem CID67680626
Molecular FormulaC8H11N6-
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name—
SMILESCc1ccccc1C.[N-]=[N+]=N.[N-]=[N+]=[N-]
InChIInChI=1S/C8H10.HN3.N3/c1-7-5-3-4-6-8(7)2;2*1-3-2/h3-6H,1-2H3;1H;/q;;-1
InChIKeyBJTBUCQNVNDOAX-UHFFFAOYSA-N
XLogP4.05
TPSA118.95 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 67680626?
The IUPAC name of CID 67680626 (CID 67680626) is not available.
What is the SMILES notation for CID 67680626?
The canonical SMILES for CID 67680626 is Cc1ccccc1C.[N-]=[N+]=N.[N-]=[N+]=[N-].
What is the InChIKey of CID 67680626?
The InChIKey is BJTBUCQNVNDOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.HN3.N3/c1-7-5-3-4-6-8(7)2;2*1-3-2/h3-6H,1-2H3;1H;/q;;-1.
What are the key properties of CID 67680626?
CID 67680626 has a molecular weight of 191.22 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67680626 is sourced from PubChem (CID 67680626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).