CID 72647858

C6H11B — CID 72647858

IUPAC—
SMILES[B]C(=C)C(C)CC
InChIInChI=1S/C6H11B/c1-4-5(2)6(3)7/h5H,3-4H2,1-2H3
InChIKeyBPDGZFCRXSBHCH-UHFFFAOYSA-N
MW93.97 g/mol
LogP1.71
Rot. Bonds2

About CID 72647858

CID 72647858 (PubChem CID 72647858) has the molecular formula C6H11B and a molecular weight of 93.97 g/mol.

Molecular Properties

Compound NameCID 72647858
PubChem CID72647858
Molecular FormulaC6H11B
Molecular Weight93.97 g/mol
Exact Mass94.10
IUPAC Name—
SMILES[B]C(=C)C(C)CC
InChIInChI=1S/C6H11B/c1-4-5(2)6(3)7/h5H,3-4H2,1-2H3
InChIKeyBPDGZFCRXSBHCH-UHFFFAOYSA-N
XLogP1.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.97
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 72647858?
The IUPAC name of CID 72647858 (CID 72647858) is not available.
What is the SMILES notation for CID 72647858?
The canonical SMILES for CID 72647858 is [B]C(=C)C(C)CC.
What is the InChIKey of CID 72647858?
The InChIKey is BPDGZFCRXSBHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11B/c1-4-5(2)6(3)7/h5H,3-4H2,1-2H3.
What are the key properties of CID 72647858?
CID 72647858 has a molecular weight of 93.97 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72647858 is sourced from PubChem (CID 72647858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).