CID 67581048

C6H7N6O- — CID 67581048

IUPAC—
SMILESOc1ccccc1.[N-]=[N+]=N.[N-]=[N+]=[N-]
InChIInChI=1S/C6H6O.HN3.N3/c7-6-4-2-1-3-5-6;2*1-3-2/h1-5,7H;1H;/q;;-1
InChIKeyBEIDTDBKVJSQSL-UHFFFAOYSA-N
MW179.16 g/mol
LogP3.13
Rot. Bonds

About CID 67581048

CID 67581048 (PubChem CID 67581048) has the molecular formula C6H7N6O- and a molecular weight of 179.16 g/mol.

Molecular Properties

Compound NameCID 67581048
PubChem CID67581048
Molecular FormulaC6H7N6O-
Molecular Weight179.16 g/mol
Exact Mass179.07
IUPAC Name—
SMILESOc1ccccc1.[N-]=[N+]=N.[N-]=[N+]=[N-]
InChIInChI=1S/C6H6O.HN3.N3/c7-6-4-2-1-3-5-6;2*1-3-2/h1-5,7H;1H;/q;;-1
InChIKeyBEIDTDBKVJSQSL-UHFFFAOYSA-N
XLogP3.13
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.16
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 67581048?
The IUPAC name of CID 67581048 (CID 67581048) is not available.
What is the SMILES notation for CID 67581048?
The canonical SMILES for CID 67581048 is Oc1ccccc1.[N-]=[N+]=N.[N-]=[N+]=[N-].
What is the InChIKey of CID 67581048?
The InChIKey is BEIDTDBKVJSQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.HN3.N3/c7-6-4-2-1-3-5-6;2*1-3-2/h1-5,7H;1H;/q;;-1.
What are the key properties of CID 67581048?
CID 67581048 has a molecular weight of 179.16 g/mol, XLogP of 3.13, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67581048 is sourced from PubChem (CID 67581048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).