CID 90287995

C16H22BN2O2 — CID 90287995

IUPAC—
SMILESCn1cc([B]OC(C)(C)C(C)(C)O)c(-c2ccccc2)n1
InChIInChI=1S/C16H22BN2O2/c1-15(2,20)16(3,4)21-17-13-11-19(5)18-14(13)12-9-7-6-8-10-12/h6-11,20H,1-5H3
InChIKeyZLYPUVYFXAYLHE-UHFFFAOYSA-N
MW285.18 g/mol
LogP1.90
Rot. Bonds5

About CID 90287995

CID 90287995 (PubChem CID 90287995) has the molecular formula C16H22BN2O2 and a molecular weight of 285.18 g/mol.

Molecular Properties

Compound NameCID 90287995
PubChem CID90287995
Molecular FormulaC16H22BN2O2
Molecular Weight285.18 g/mol
Exact Mass285.18
IUPAC Name—
SMILESCn1cc([B]OC(C)(C)C(C)(C)O)c(-c2ccccc2)n1
InChIInChI=1S/C16H22BN2O2/c1-15(2,20)16(3,4)21-17-13-11-19(5)18-14(13)12-9-7-6-8-10-12/h6-11,20H,1-5H3
InChIKeyZLYPUVYFXAYLHE-UHFFFAOYSA-N
XLogP1.90
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 90287995?
The IUPAC name of CID 90287995 (CID 90287995) is not available.
What is the SMILES notation for CID 90287995?
The canonical SMILES for CID 90287995 is Cn1cc([B]OC(C)(C)C(C)(C)O)c(-c2ccccc2)n1.
What is the InChIKey of CID 90287995?
The InChIKey is ZLYPUVYFXAYLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN2O2/c1-15(2,20)16(3,4)21-17-13-11-19(5)18-14(13)12-9-7-6-8-10-12/h6-11,20H,1-5H3.
What are the key properties of CID 90287995?
CID 90287995 has a molecular weight of 285.18 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90287995 is sourced from PubChem (CID 90287995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).