CID 166129497

C15H18BNO2 — CID 166129497

IUPAC—
SMILESC=CC=C.[B]N(C(=O)C1CC1)c1ccc(OC)cc1
InChIInChI=1S/C11H12BNO2.C4H6/c1-15-10-6-4-9(5-7-10)13(12)11(14)8-2-3-8;1-3-4-2/h4-8H,2-3H2,1H3;3-4H,1-2H2
InChIKeyKFODXTXJJHSGHJ-UHFFFAOYSA-N
MW255.13 g/mol
LogP2.88
Rot. Bonds4

About CID 166129497

CID 166129497 (PubChem CID 166129497) has the molecular formula C15H18BNO2 and a molecular weight of 255.13 g/mol.

Molecular Properties

Compound NameCID 166129497
PubChem CID166129497
Molecular FormulaC15H18BNO2
Molecular Weight255.13 g/mol
Exact Mass255.14
IUPAC Name—
SMILESC=CC=C.[B]N(C(=O)C1CC1)c1ccc(OC)cc1
InChIInChI=1S/C11H12BNO2.C4H6/c1-15-10-6-4-9(5-7-10)13(12)11(14)8-2-3-8;1-3-4-2/h4-8H,2-3H2,1H3;3-4H,1-2H2
InChIKeyKFODXTXJJHSGHJ-UHFFFAOYSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.13
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 166129497?
The IUPAC name of CID 166129497 (CID 166129497) is not available.
What is the SMILES notation for CID 166129497?
The canonical SMILES for CID 166129497 is C=CC=C.[B]N(C(=O)C1CC1)c1ccc(OC)cc1.
What is the InChIKey of CID 166129497?
The InChIKey is KFODXTXJJHSGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BNO2.C4H6/c1-15-10-6-4-9(5-7-10)13(12)11(14)8-2-3-8;1-3-4-2/h4-8H,2-3H2,1H3;3-4H,1-2H2.
What are the key properties of CID 166129497?
CID 166129497 has a molecular weight of 255.13 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166129497 is sourced from PubChem (CID 166129497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).