CID 178011820

C6H14BN — CID 178011820

IUPAC—
SMILESCC.[B]CC1CNC1
InChIInChI=1S/C4H8BN.C2H6/c5-1-4-2-6-3-4;1-2/h4,6H,1-3H2;1-2H3
InChIKeyWMDASSCRLJQJNX-UHFFFAOYSA-N
MW111.00 g/mol
LogP0.82
Rot. Bonds1

About CID 178011820

CID 178011820 (PubChem CID 178011820) has the molecular formula C6H14BN and a molecular weight of 111.00 g/mol.

Molecular Properties

Compound NameCID 178011820
PubChem CID178011820
Molecular FormulaC6H14BN
Molecular Weight111.00 g/mol
Exact Mass111.12
IUPAC Name—
SMILESCC.[B]CC1CNC1
InChIInChI=1S/C4H8BN.C2H6/c5-1-4-2-6-3-4;1-2/h4,6H,1-3H2;1-2H3
InChIKeyWMDASSCRLJQJNX-UHFFFAOYSA-N
XLogP0.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.00
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 178011820?
The IUPAC name of CID 178011820 (CID 178011820) is not available.
What is the SMILES notation for CID 178011820?
The canonical SMILES for CID 178011820 is CC.[B]CC1CNC1.
What is the InChIKey of CID 178011820?
The InChIKey is WMDASSCRLJQJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BN.C2H6/c5-1-4-2-6-3-4;1-2/h4,6H,1-3H2;1-2H3.
What are the key properties of CID 178011820?
CID 178011820 has a molecular weight of 111.00 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178011820 is sourced from PubChem (CID 178011820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).