CID 123149282

C16H22BN2O3 — CID 123149282

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2onc(NC3CC3)c2c1
InChIInChI=1S/C16H22BN2O3/c1-15(2,20)16(3,4)22-17-10-5-8-13-12(9-10)14(19-21-13)18-11-6-7-11/h5,8-9,11,20H,6-7H2,1-4H3,(H,18,19)
InChIKeyFTGAYRZEFBZJHT-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.21
Rot. Bonds6

About CID 123149282

CID 123149282 (PubChem CID 123149282) has the molecular formula C16H22BN2O3 and a molecular weight of 301.18 g/mol.

Molecular Properties

Compound NameCID 123149282
PubChem CID123149282
Molecular FormulaC16H22BN2O3
Molecular Weight301.18 g/mol
Exact Mass301.17
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2onc(NC3CC3)c2c1
InChIInChI=1S/C16H22BN2O3/c1-15(2,20)16(3,4)22-17-10-5-8-13-12(9-10)14(19-21-13)18-11-6-7-11/h5,8-9,11,20H,6-7H2,1-4H3,(H,18,19)
InChIKeyFTGAYRZEFBZJHT-UHFFFAOYSA-N
XLogP2.21
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 123149282?
The IUPAC name of CID 123149282 (CID 123149282) is not available.
What is the SMILES notation for CID 123149282?
The canonical SMILES for CID 123149282 is CC(C)(O)C(C)(C)O[B]c1ccc2onc(NC3CC3)c2c1.
What is the InChIKey of CID 123149282?
The InChIKey is FTGAYRZEFBZJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN2O3/c1-15(2,20)16(3,4)22-17-10-5-8-13-12(9-10)14(19-21-13)18-11-6-7-11/h5,8-9,11,20H,6-7H2,1-4H3,(H,18,19).
What are the key properties of CID 123149282?
CID 123149282 has a molecular weight of 301.18 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123149282 is sourced from PubChem (CID 123149282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).