CID 58530087

C6H11BFN2O — CID 58530087

IUPAC—
SMILESN[C@@H]1CCN([B]C=O)C[C@@H]1F
InChIInChI=1S/C6H11BFN2O/c8-5-3-10(7-4-11)2-1-6(5)9/h4-6H,1-3,9H2/t5-,6+/m0/s1
InChIKeyJPCCVIHFGUYJOU-NTSWFWBYSA-N
MW156.98 g/mol
LogP-0.83
Rot. Bonds2

About CID 58530087

CID 58530087 (PubChem CID 58530087) has the molecular formula C6H11BFN2O and a molecular weight of 156.98 g/mol.

Molecular Properties

Compound NameCID 58530087
PubChem CID58530087
Molecular FormulaC6H11BFN2O
Molecular Weight156.98 g/mol
Exact Mass157.09
IUPAC Name—
SMILESN[C@@H]1CCN([B]C=O)C[C@@H]1F
InChIInChI=1S/C6H11BFN2O/c8-5-3-10(7-4-11)2-1-6(5)9/h4-6H,1-3,9H2/t5-,6+/m0/s1
InChIKeyJPCCVIHFGUYJOU-NTSWFWBYSA-N
XLogP-0.83
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.98
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 123551492
CID 123551492
CID 58200891
CID 58200891
CID 58442574
CID 58442574
CID 58530014
CID 58530014
CID 58530102
CID 58530102
CID 58530148
CID 58530148
CID 58530184
CID 58530184
CID 140732481
CID 140732481
CID 171461204
CID 171461204

Frequently Asked Questions

What is the IUPAC name of CID 58530087?
The IUPAC name of CID 58530087 (CID 58530087) is not available.
What is the SMILES notation for CID 58530087?
The canonical SMILES for CID 58530087 is N[C@@H]1CCN([B]C=O)C[C@@H]1F.
What is the InChIKey of CID 58530087?
The InChIKey is JPCCVIHFGUYJOU-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H11BFN2O/c8-5-3-10(7-4-11)2-1-6(5)9/h4-6H,1-3,9H2/t5-,6+/m0/s1.
What are the key properties of CID 58530087?
CID 58530087 has a molecular weight of 156.98 g/mol, XLogP of -0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58530087 is sourced from PubChem (CID 58530087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).