CID 164570717

C12H18BNO2 — CID 164570717

IUPAC—
SMILESCCOC.[B]c1cccc(C(C)(C)C=O)n1
InChIInChI=1S/C9H10BNO.C3H8O/c1-9(2,6-12)7-4-3-5-8(10)11-7;1-3-4-2/h3-6H,1-2H3;3H2,1-2H3
InChIKeyRSODJVTURPAUIG-UHFFFAOYSA-N
MW219.09 g/mol
LogP1.00
Rot. Bonds3

About CID 164570717

CID 164570717 (PubChem CID 164570717) has the molecular formula C12H18BNO2 and a molecular weight of 219.09 g/mol.

Molecular Properties

Compound NameCID 164570717
PubChem CID164570717
Molecular FormulaC12H18BNO2
Molecular Weight219.09 g/mol
Exact Mass219.14
IUPAC Name—
SMILESCCOC.[B]c1cccc(C(C)(C)C=O)n1
InChIInChI=1S/C9H10BNO.C3H8O/c1-9(2,6-12)7-4-3-5-8(10)11-7;1-3-4-2/h3-6H,1-2H3;3H2,1-2H3
InChIKeyRSODJVTURPAUIG-UHFFFAOYSA-N
XLogP1.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.09
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164570717?
The IUPAC name of CID 164570717 (CID 164570717) is not available.
What is the SMILES notation for CID 164570717?
The canonical SMILES for CID 164570717 is CCOC.[B]c1cccc(C(C)(C)C=O)n1.
What is the InChIKey of CID 164570717?
The InChIKey is RSODJVTURPAUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BNO.C3H8O/c1-9(2,6-12)7-4-3-5-8(10)11-7;1-3-4-2/h3-6H,1-2H3;3H2,1-2H3.
What are the key properties of CID 164570717?
CID 164570717 has a molecular weight of 219.09 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164570717 is sourced from PubChem (CID 164570717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).