CID 159003183

C6H12BNO2 — CID 159003183

IUPAC—
SMILES[B][C@H]1C[C@H](NC)[C@@H](CO)O1
InChIInChI=1S/C6H12BNO2/c1-8-4-2-6(7)10-5(4)3-9/h4-6,8-9H,2-3H2,1H3/t4-,5+,6+/m0/s1
InChIKeyHEBPRWWOGQEPQA-KVQBGUIXSA-N
MW140.98 g/mol
LogP-1.15
Rot. Bonds2

About CID 159003183

CID 159003183 (PubChem CID 159003183) has the molecular formula C6H12BNO2 and a molecular weight of 140.98 g/mol.

Molecular Properties

Compound NameCID 159003183
PubChem CID159003183
Molecular FormulaC6H12BNO2
Molecular Weight140.98 g/mol
Exact Mass141.10
IUPAC Name—
SMILES[B][C@H]1C[C@H](NC)[C@@H](CO)O1
InChIInChI=1S/C6H12BNO2/c1-8-4-2-6(7)10-5(4)3-9/h4-6,8-9H,2-3H2,1H3/t4-,5+,6+/m0/s1
InChIKeyHEBPRWWOGQEPQA-KVQBGUIXSA-N
XLogP-1.15
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.98
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 159003183?
The IUPAC name of CID 159003183 (CID 159003183) is not available.
What is the SMILES notation for CID 159003183?
The canonical SMILES for CID 159003183 is [B][C@H]1C[C@H](NC)[C@@H](CO)O1.
What is the InChIKey of CID 159003183?
The InChIKey is HEBPRWWOGQEPQA-KVQBGUIXSA-N. The full InChI is InChI=1S/C6H12BNO2/c1-8-4-2-6(7)10-5(4)3-9/h4-6,8-9H,2-3H2,1H3/t4-,5+,6+/m0/s1.
What are the key properties of CID 159003183?
CID 159003183 has a molecular weight of 140.98 g/mol, XLogP of -1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159003183 is sourced from PubChem (CID 159003183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).