CID 157197162

C8H15B2N2O2+ — CID 157197162

IUPAC—
SMILESC[N+]1(CCC#N)CCOCC1.[B]B=O
InChIInChI=1S/C8H15N2O.B2O/c1-10(4-2-3-9)5-7-11-8-6-10;1-2-3/h2,4-8H2,1H3;/q+1;
InChIKeyMOYQNXPQJAUYLF-UHFFFAOYSA-N
MW192.84 g/mol
LogP-0.50
Rot. Bonds2

About CID 157197162

CID 157197162 (PubChem CID 157197162) has the molecular formula C8H15B2N2O2+ and a molecular weight of 192.84 g/mol.

Molecular Properties

Compound NameCID 157197162
PubChem CID157197162
Molecular FormulaC8H15B2N2O2+
Molecular Weight192.84 g/mol
Exact Mass193.13
IUPAC Name—
SMILESC[N+]1(CCC#N)CCOCC1.[B]B=O
InChIInChI=1S/C8H15N2O.B2O/c1-10(4-2-3-9)5-7-11-8-6-10;1-2-3/h2,4-8H2,1H3;/q+1;
InChIKeyMOYQNXPQJAUYLF-UHFFFAOYSA-N
XLogP-0.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.84
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157197162?
The IUPAC name of CID 157197162 (CID 157197162) is not available.
What is the SMILES notation for CID 157197162?
The canonical SMILES for CID 157197162 is C[N+]1(CCC#N)CCOCC1.[B]B=O.
What is the InChIKey of CID 157197162?
The InChIKey is MOYQNXPQJAUYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2O.B2O/c1-10(4-2-3-9)5-7-11-8-6-10;1-2-3/h2,4-8H2,1H3;/q+1;.
What are the key properties of CID 157197162?
CID 157197162 has a molecular weight of 192.84 g/mol, XLogP of -0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157197162 is sourced from PubChem (CID 157197162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).