CID 135048801

C16H19BO- — CID 135048801

IUPAC—
SMILESCC(C)CO[B-](c1ccccc1)c1ccccc1
InChIInChI=1S/C16H19BO/c1-14(2)13-18-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14H,13H2,1-2H3/q-1
InChIKeyDBLJRWFXMAUAFJ-UHFFFAOYSA-N
MW238.14 g/mol
LogP2.46
Rot. Bonds5

About CID 135048801

CID 135048801 (PubChem CID 135048801) has the molecular formula C16H19BO- and a molecular weight of 238.14 g/mol.

Molecular Properties

Compound NameCID 135048801
PubChem CID135048801
Molecular FormulaC16H19BO-
Molecular Weight238.14 g/mol
Exact Mass238.15
IUPAC Name—
SMILESCC(C)CO[B-](c1ccccc1)c1ccccc1
InChIInChI=1S/C16H19BO/c1-14(2)13-18-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14H,13H2,1-2H3/q-1
InChIKeyDBLJRWFXMAUAFJ-UHFFFAOYSA-N
XLogP2.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 52.46
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 135048801?
The IUPAC name of CID 135048801 (CID 135048801) is not available.
What is the SMILES notation for CID 135048801?
The canonical SMILES for CID 135048801 is CC(C)CO[B-](c1ccccc1)c1ccccc1.
What is the InChIKey of CID 135048801?
The InChIKey is DBLJRWFXMAUAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BO/c1-14(2)13-18-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14H,13H2,1-2H3/q-1.
What are the key properties of CID 135048801?
CID 135048801 has a molecular weight of 238.14 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135048801 is sourced from PubChem (CID 135048801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).