CID 163256129

C8H13BN2O — CID 163256129

IUPAC—
SMILESC[C@H]1CCOC1.[B]c1cn[nH]c1
InChIInChI=1S/C5H10O.C3H3BN2/c1-5-2-3-6-4-5;4-3-1-5-6-2-3/h5H,2-4H2,1H3;1-2H,(H,5,6)/t5-;/m0./s1
InChIKeyVZMYAYBNBQVKHN-JEDNCBNOSA-N
MW164.02 g/mol
LogP0.25
Rot. Bonds

About CID 163256129

CID 163256129 (PubChem CID 163256129) has the molecular formula C8H13BN2O and a molecular weight of 164.02 g/mol.

Molecular Properties

Compound NameCID 163256129
PubChem CID163256129
Molecular FormulaC8H13BN2O
Molecular Weight164.02 g/mol
Exact Mass164.11
IUPAC Name—
SMILESC[C@H]1CCOC1.[B]c1cn[nH]c1
InChIInChI=1S/C5H10O.C3H3BN2/c1-5-2-3-6-4-5;4-3-1-5-6-2-3/h5H,2-4H2,1H3;1-2H,(H,5,6)/t5-;/m0./s1
InChIKeyVZMYAYBNBQVKHN-JEDNCBNOSA-N
XLogP0.25
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.02
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163256129?
The IUPAC name of CID 163256129 (CID 163256129) is not available.
What is the SMILES notation for CID 163256129?
The canonical SMILES for CID 163256129 is C[C@H]1CCOC1.[B]c1cn[nH]c1.
What is the InChIKey of CID 163256129?
The InChIKey is VZMYAYBNBQVKHN-JEDNCBNOSA-N. The full InChI is InChI=1S/C5H10O.C3H3BN2/c1-5-2-3-6-4-5;4-3-1-5-6-2-3/h5H,2-4H2,1H3;1-2H,(H,5,6)/t5-;/m0./s1.
What are the key properties of CID 163256129?
CID 163256129 has a molecular weight of 164.02 g/mol, XLogP of 0.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163256129 is sourced from PubChem (CID 163256129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).