CID 167612396

C2H5B2N3O — CID 167612396

IUPAC—
SMILES[B][B].[N-]=[N+]=NCCO
InChIInChI=1S/C2H5N3O.B2/c3-5-4-1-2-6;1-2/h6H,1-2H2;
InChIKeyRPNQTIGQOBYCSJ-UHFFFAOYSA-N
MW108.71 g/mol
LogP-0.47
Rot. Bonds2

About CID 167612396

CID 167612396 (PubChem CID 167612396) has the molecular formula C2H5B2N3O and a molecular weight of 108.71 g/mol.

Molecular Properties

Compound NameCID 167612396
PubChem CID167612396
Molecular FormulaC2H5B2N3O
Molecular Weight108.71 g/mol
Exact Mass109.06
IUPAC Name—
SMILES[B][B].[N-]=[N+]=NCCO
InChIInChI=1S/C2H5N3O.B2/c3-5-4-1-2-6;1-2/h6H,1-2H2;
InChIKeyRPNQTIGQOBYCSJ-UHFFFAOYSA-N
XLogP-0.47
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.71
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
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': 'heavy_metal', '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 167612396?
The IUPAC name of CID 167612396 (CID 167612396) is not available.
What is the SMILES notation for CID 167612396?
The canonical SMILES for CID 167612396 is [B][B].[N-]=[N+]=NCCO.
What is the InChIKey of CID 167612396?
The InChIKey is RPNQTIGQOBYCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5N3O.B2/c3-5-4-1-2-6;1-2/h6H,1-2H2;.
What are the key properties of CID 167612396?
CID 167612396 has a molecular weight of 108.71 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167612396 is sourced from PubChem (CID 167612396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).