CID 67711787

C9H8N9O2- — CID 67711787

IUPAC—
SMILESO=C1C=CC(=O)C=C1.[N-]=[N+]=N.[N-]=[N+]=[N-].c1cnnnc1
InChIInChI=1S/C6H4O2.C3H3N3.HN3.N3/c7-5-1-2-6(8)4-3-5;1-2-4-6-5-3-1;2*1-3-2/h1-4H;1-3H;1H;/q;;;-1
InChIKeyVOPTULZMQAXLAG-UHFFFAOYSA-N
MW274.22 g/mol
LogP1.86
Rot. Bonds

About CID 67711787

CID 67711787 (PubChem CID 67711787) has the molecular formula C9H8N9O2- and a molecular weight of 274.22 g/mol.

Molecular Properties

Compound NameCID 67711787
PubChem CID67711787
Molecular FormulaC9H8N9O2-
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Name—
SMILESO=C1C=CC(=O)C=C1.[N-]=[N+]=N.[N-]=[N+]=[N-].c1cnnnc1
InChIInChI=1S/C6H4O2.C3H3N3.HN3.N3/c7-5-1-2-6(8)4-3-5;1-2-4-6-5-3-1;2*1-3-2/h1-4H;1-3H;1H;/q;;;-1
InChIKeyVOPTULZMQAXLAG-UHFFFAOYSA-N
XLogP1.86
TPSA191.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 67711787?
The IUPAC name of CID 67711787 (CID 67711787) is not available.
What is the SMILES notation for CID 67711787?
The canonical SMILES for CID 67711787 is O=C1C=CC(=O)C=C1.[N-]=[N+]=N.[N-]=[N+]=[N-].c1cnnnc1.
What is the InChIKey of CID 67711787?
The InChIKey is VOPTULZMQAXLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2.C3H3N3.HN3.N3/c7-5-1-2-6(8)4-3-5;1-2-4-6-5-3-1;2*1-3-2/h1-4H;1-3H;1H;/q;;;-1.
What are the key properties of CID 67711787?
CID 67711787 has a molecular weight of 274.22 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67711787 is sourced from PubChem (CID 67711787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).