CID 167712207

C14H23BNO — CID 167712207

IUPAC—
SMILESC.CCCC.CN1Cc2ccccc2C1=O.[B]
InChIInChI=1S/C9H9NO.C4H10.CH4.B/c1-10-6-7-4-2-3-5-8(7)9(10)11;1-3-4-2;;/h2-5H,6H2,1H3;3-4H2,1-2H3;1H4;
InChIKeyXYAFFSMUIQTZCF-UHFFFAOYSA-N
MW232.16 g/mol
LogP3.33
Rot. Bonds1

About CID 167712207

CID 167712207 (PubChem CID 167712207) has the molecular formula C14H23BNO and a molecular weight of 232.16 g/mol.

Molecular Properties

Compound NameCID 167712207
PubChem CID167712207
Molecular FormulaC14H23BNO
Molecular Weight232.16 g/mol
Exact Mass232.19
IUPAC Name—
SMILESC.CCCC.CN1Cc2ccccc2C1=O.[B]
InChIInChI=1S/C9H9NO.C4H10.CH4.B/c1-10-6-7-4-2-3-5-8(7)9(10)11;1-3-4-2;;/h2-5H,6H2,1H3;3-4H2,1-2H3;1H4;
InChIKeyXYAFFSMUIQTZCF-UHFFFAOYSA-N
XLogP3.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 53.33
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 167712207?
The IUPAC name of CID 167712207 (CID 167712207) is not available.
What is the SMILES notation for CID 167712207?
The canonical SMILES for CID 167712207 is C.CCCC.CN1Cc2ccccc2C1=O.[B].
What is the InChIKey of CID 167712207?
The InChIKey is XYAFFSMUIQTZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO.C4H10.CH4.B/c1-10-6-7-4-2-3-5-8(7)9(10)11;1-3-4-2;;/h2-5H,6H2,1H3;3-4H2,1-2H3;1H4;.
What are the key properties of CID 167712207?
CID 167712207 has a molecular weight of 232.16 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167712207 is sourced from PubChem (CID 167712207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).