CID 58934437

C6H8BN — CID 58934437

IUPAC—
SMILES[B]CC1=CCC(C)=N1
InChIInChI=1S/C6H8BN/c1-5-2-3-6(4-7)8-5/h3H,2,4H2,1H3
InChIKeyAPURCGNTPDFLHU-UHFFFAOYSA-N
MW104.95 g/mol
LogP1.32
Rot. Bonds1

About CID 58934437

CID 58934437 (PubChem CID 58934437) has the molecular formula C6H8BN and a molecular weight of 104.95 g/mol.

Molecular Properties

Compound NameCID 58934437
PubChem CID58934437
Molecular FormulaC6H8BN
Molecular Weight104.95 g/mol
Exact Mass105.07
IUPAC Name—
SMILES[B]CC1=CCC(C)=N1
InChIInChI=1S/C6H8BN/c1-5-2-3-6(4-7)8-5/h3H,2,4H2,1H3
InChIKeyAPURCGNTPDFLHU-UHFFFAOYSA-N
XLogP1.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.95
LogP ≤ 51.32
H-Bond Donors ≤ 50
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 58934437?
The IUPAC name of CID 58934437 (CID 58934437) is not available.
What is the SMILES notation for CID 58934437?
The canonical SMILES for CID 58934437 is [B]CC1=CCC(C)=N1.
What is the InChIKey of CID 58934437?
The InChIKey is APURCGNTPDFLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BN/c1-5-2-3-6(4-7)8-5/h3H,2,4H2,1H3.
What are the key properties of CID 58934437?
CID 58934437 has a molecular weight of 104.95 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58934437 is sourced from PubChem (CID 58934437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).