CID 156812428

C14H23BNO3 — CID 156812428

IUPAC—
SMILESCCOc1cc(N)cc([B]OC(C)(C)C(C)(C)O)c1
InChIInChI=1S/C14H23BNO3/c1-6-18-12-8-10(7-11(16)9-12)15-19-14(4,5)13(2,3)17/h7-9,17H,6,16H2,1-5H3
InChIKeyQZEQFBZWGQFYNC-UHFFFAOYSA-N
MW264.15 g/mol
LogP1.48
Rot. Bonds6

About CID 156812428

CID 156812428 (PubChem CID 156812428) has the molecular formula C14H23BNO3 and a molecular weight of 264.15 g/mol.

Molecular Properties

Compound NameCID 156812428
PubChem CID156812428
Molecular FormulaC14H23BNO3
Molecular Weight264.15 g/mol
Exact Mass264.18
IUPAC Name—
SMILESCCOc1cc(N)cc([B]OC(C)(C)C(C)(C)O)c1
InChIInChI=1S/C14H23BNO3/c1-6-18-12-8-10(7-11(16)9-12)15-19-14(4,5)13(2,3)17/h7-9,17H,6,16H2,1-5H3
InChIKeyQZEQFBZWGQFYNC-UHFFFAOYSA-N
XLogP1.48
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.15
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 156812428?
The IUPAC name of CID 156812428 (CID 156812428) is not available.
What is the SMILES notation for CID 156812428?
The canonical SMILES for CID 156812428 is CCOc1cc(N)cc([B]OC(C)(C)C(C)(C)O)c1.
What is the InChIKey of CID 156812428?
The InChIKey is QZEQFBZWGQFYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BNO3/c1-6-18-12-8-10(7-11(16)9-12)15-19-14(4,5)13(2,3)17/h7-9,17H,6,16H2,1-5H3.
What are the key properties of CID 156812428?
CID 156812428 has a molecular weight of 264.15 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156812428 is sourced from PubChem (CID 156812428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).