CID 58200891

C6H12BN2O — CID 58200891

IUPAC—
SMILESNC1CCN([B]C=O)CC1
InChIInChI=1S/C6H12BN2O/c8-6-1-3-9(4-2-6)7-5-10/h5-6H,1-4,8H2
InChIKeyNKKVBTRICBMZTQ-UHFFFAOYSA-N
MW138.99 g/mol
LogP-0.78
Rot. Bonds2

About CID 58200891

CID 58200891 (PubChem CID 58200891) has the molecular formula C6H12BN2O and a molecular weight of 138.99 g/mol.

Molecular Properties

Compound NameCID 58200891
PubChem CID58200891
Molecular FormulaC6H12BN2O
Molecular Weight138.99 g/mol
Exact Mass139.10
IUPAC Name—
SMILESNC1CCN([B]C=O)CC1
InChIInChI=1S/C6H12BN2O/c8-6-1-3-9(4-2-6)7-5-10/h5-6H,1-4,8H2
InChIKeyNKKVBTRICBMZTQ-UHFFFAOYSA-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 58200891?
The IUPAC name of CID 58200891 (CID 58200891) is not available.
What is the SMILES notation for CID 58200891?
The canonical SMILES for CID 58200891 is NC1CCN([B]C=O)CC1.
What is the InChIKey of CID 58200891?
The InChIKey is NKKVBTRICBMZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BN2O/c8-6-1-3-9(4-2-6)7-5-10/h5-6H,1-4,8H2.
What are the key properties of CID 58200891?
CID 58200891 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 58200891 is sourced from PubChem (CID 58200891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).