CID 58757331

C8H16BNO3 — CID 58757331

IUPAC—
SMILES[2H]OC[C@H]1NC[C@H](C)[C@@H](O[B])[C@@H]1OC
InChIInChI=1S/C8H16BNO3/c1-5-3-10-6(4-11)8(12-2)7(5)13-9/h5-8,10-11H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1/i11D
InChIKeyQQAPLQQGEFLOAF-RXCFVAMESA-N
MW186.04 g/mol
LogP-0.93
Rot. Bonds4

About CID 58757331

CID 58757331 (PubChem CID 58757331) has the molecular formula C8H16BNO3 and a molecular weight of 186.04 g/mol.

Molecular Properties

Compound NameCID 58757331
PubChem CID58757331
Molecular FormulaC8H16BNO3
Molecular Weight186.04 g/mol
Exact Mass186.13
IUPAC Name—
SMILES[2H]OC[C@H]1NC[C@H](C)[C@@H](O[B])[C@@H]1OC
InChIInChI=1S/C8H16BNO3/c1-5-3-10-6(4-11)8(12-2)7(5)13-9/h5-8,10-11H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1/i11D
InChIKeyQQAPLQQGEFLOAF-RXCFVAMESA-N
XLogP-0.93
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.04
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 58757331?
The IUPAC name of CID 58757331 (CID 58757331) is not available.
What is the SMILES notation for CID 58757331?
The canonical SMILES for CID 58757331 is [2H]OC[C@H]1NC[C@H](C)[C@@H](O[B])[C@@H]1OC.
What is the InChIKey of CID 58757331?
The InChIKey is QQAPLQQGEFLOAF-RXCFVAMESA-N. The full InChI is InChI=1S/C8H16BNO3/c1-5-3-10-6(4-11)8(12-2)7(5)13-9/h5-8,10-11H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1/i11D.
What are the key properties of CID 58757331?
CID 58757331 has a molecular weight of 186.04 g/mol, XLogP of -0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58757331 is sourced from PubChem (CID 58757331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).