CID 176937281

C6H12BN — CID 176937281

IUPAC—
SMILES[B]CC1CCCCN1
InChIInChI=1S/C6H12BN/c7-5-6-3-1-2-4-8-6/h6,8H,1-5H2
InChIKeyMVSMIGQFACPWRE-UHFFFAOYSA-N
MW108.98 g/mol
LogP0.72
Rot. Bonds1

About CID 176937281

CID 176937281 (PubChem CID 176937281) has the molecular formula C6H12BN and a molecular weight of 108.98 g/mol.

Molecular Properties

Compound NameCID 176937281
PubChem CID176937281
Molecular FormulaC6H12BN
Molecular Weight108.98 g/mol
Exact Mass109.11
IUPAC Name—
SMILES[B]CC1CCCCN1
InChIInChI=1S/C6H12BN/c7-5-6-3-1-2-4-8-6/h6,8H,1-5H2
InChIKeyMVSMIGQFACPWRE-UHFFFAOYSA-N
XLogP0.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.98
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 176937281?
The IUPAC name of CID 176937281 (CID 176937281) is not available.
What is the SMILES notation for CID 176937281?
The canonical SMILES for CID 176937281 is [B]CC1CCCCN1.
What is the InChIKey of CID 176937281?
The InChIKey is MVSMIGQFACPWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BN/c7-5-6-3-1-2-4-8-6/h6,8H,1-5H2.
What are the key properties of CID 176937281?
CID 176937281 has a molecular weight of 108.98 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176937281 is sourced from PubChem (CID 176937281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).