CID 171461204

C6H12BN2O — CID 171461204

IUPAC—
SMILESN[C@@H]1CCCN([B]C=O)C1
InChIInChI=1S/C6H12BN2O/c8-6-2-1-3-9(4-6)7-5-10/h5-6H,1-4,8H2/t6-/m1/s1
InChIKeyHYLHMUOGCMZOTQ-ZCFIWIBFSA-N
MW138.99 g/mol
LogP-0.78
Rot. Bonds2

About CID 171461204

CID 171461204 (PubChem CID 171461204) has the molecular formula C6H12BN2O and a molecular weight of 138.99 g/mol.

Molecular Properties

Compound NameCID 171461204
PubChem CID171461204
Molecular FormulaC6H12BN2O
Molecular Weight138.99 g/mol
Exact Mass139.10
IUPAC Name—
SMILESN[C@@H]1CCCN([B]C=O)C1
InChIInChI=1S/C6H12BN2O/c8-6-2-1-3-9(4-6)7-5-10/h5-6H,1-4,8H2/t6-/m1/s1
InChIKeyHYLHMUOGCMZOTQ-ZCFIWIBFSA-N
XLogP-0.78
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.99
LogP ≤ 5-0.78
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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Frequently Asked Questions

What is the IUPAC name of CID 171461204?
The IUPAC name of CID 171461204 (CID 171461204) is not available.
What is the SMILES notation for CID 171461204?
The canonical SMILES for CID 171461204 is N[C@@H]1CCCN([B]C=O)C1.
What is the InChIKey of CID 171461204?
The InChIKey is HYLHMUOGCMZOTQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H12BN2O/c8-6-2-1-3-9(4-6)7-5-10/h5-6H,1-4,8H2/t6-/m1/s1.
What are the key properties of CID 171461204?
CID 171461204 has a molecular weight of 138.99 g/mol, XLogP of -0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171461204 is sourced from PubChem (CID 171461204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).