CID 21034205

C6H12BO — CID 21034205

IUPAC—
SMILESC[B]CC(C)C1CO1
InChIInChI=1S/C6H12BO/c1-5(3-7-2)6-4-8-6/h5-6H,3-4H2,1-2H3
InChIKeyXQWCNIFMGATIDR-UHFFFAOYSA-N
MW110.97 g/mol
LogP1.19
Rot. Bonds3

About CID 21034205

CID 21034205 (PubChem CID 21034205) has the molecular formula C6H12BO and a molecular weight of 110.97 g/mol.

Molecular Properties

Compound NameCID 21034205
PubChem CID21034205
Molecular FormulaC6H12BO
Molecular Weight110.97 g/mol
Exact Mass111.10
IUPAC Name—
SMILESC[B]CC(C)C1CO1
InChIInChI=1S/C6H12BO/c1-5(3-7-2)6-4-8-6/h5-6H,3-4H2,1-2H3
InChIKeyXQWCNIFMGATIDR-UHFFFAOYSA-N
XLogP1.19
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.97
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 21034205?
The IUPAC name of CID 21034205 (CID 21034205) is not available.
What is the SMILES notation for CID 21034205?
The canonical SMILES for CID 21034205 is C[B]CC(C)C1CO1.
What is the InChIKey of CID 21034205?
The InChIKey is XQWCNIFMGATIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BO/c1-5(3-7-2)6-4-8-6/h5-6H,3-4H2,1-2H3.
What are the key properties of CID 21034205?
CID 21034205 has a molecular weight of 110.97 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21034205 is sourced from PubChem (CID 21034205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).