CID 91016120

C4H11BCl2O — CID 91016120

IUPAC—
SMILESCCO.ClCCl.[B]C
InChIInChI=1S/C2H6O.CH3B.CH2Cl2/c1-2-3;1-2;2-1-3/h3H,2H2,1H3;1H3;1H2
InChIKeyZTTKETDOTWSUKV-UHFFFAOYSA-N
MW156.85 g/mol
LogP1.62
Rot. Bonds

About CID 91016120

CID 91016120 (PubChem CID 91016120) has the molecular formula C4H11BCl2O and a molecular weight of 156.85 g/mol.

Molecular Properties

Compound NameCID 91016120
PubChem CID91016120
Molecular FormulaC4H11BCl2O
Molecular Weight156.85 g/mol
Exact Mass156.03
IUPAC Name—
SMILESCCO.ClCCl.[B]C
InChIInChI=1S/C2H6O.CH3B.CH2Cl2/c1-2-3;1-2;2-1-3/h3H,2H2,1H3;1H3;1H2
InChIKeyZTTKETDOTWSUKV-UHFFFAOYSA-N
XLogP1.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.85
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91016120?
The IUPAC name of CID 91016120 (CID 91016120) is not available.
What is the SMILES notation for CID 91016120?
The canonical SMILES for CID 91016120 is CCO.ClCCl.[B]C.
What is the InChIKey of CID 91016120?
The InChIKey is ZTTKETDOTWSUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O.CH3B.CH2Cl2/c1-2-3;1-2;2-1-3/h3H,2H2,1H3;1H3;1H2.
What are the key properties of CID 91016120?
CID 91016120 has a molecular weight of 156.85 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91016120 is sourced from PubChem (CID 91016120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).