1-(1-hydroxy-3,4-dihydro-2H-1-benzoborinin-7-yl)-2,2-dimethylpropan-1-one

C14H19BO2 — CID 158653647

IUPAC1-(1-hydroxy-3,4-dihydro-2H-1-benzoborinin-7-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc2c(c1)B(O)CCC2
InChIInChI=1S/C14H19BO2/c1-14(2,3)13(16)11-7-6-10-5-4-8-15(17)12(10)9-11/h6-7,9,17H,4-5,8H2,1-3H3
InChIKeyNXRHYKVOIJRBRU-UHFFFAOYSA-N
MW230.12 g/mol
LogP2.05
Rot. Bonds1

About 1-(1-hydroxy-3,4-dihydro-2H-1-benzoborinin-7-yl)-2,2-dimethylpropan-1-one

1-(1-hydroxy-3,4-dihydro-2H-1-benzoborinin-7-yl)-2,2-dimethylpropan-1-one (PubChem CID 158653647) has the molecular formula C14H19BO2 and a molecular weight of 230.12 g/mol. Its IUPAC name is 1-(1-hydroxy-3,4-dihydro-2H-1-benzoborinin-7-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(1-hydroxy-3,4-dihydro-2H-1-benzoborinin-7-yl)-2,2-dimethylpropan-1-one
PubChem CID158653647
Molecular FormulaC14H19BO2
Molecular Weight230.12 g/mol
Exact Mass230.15
IUPAC Name1-(1-hydroxy-3,4-dihydro-2H-1-benzoborinin-7-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc2c(c1)B(O)CCC2
InChIInChI=1S/C14H19BO2/c1-14(2,3)13(16)11-7-6-10-5-4-8-15(17)12(10)9-11/h6-7,9,17H,4-5,8H2,1-3H3
InChIKeyNXRHYKVOIJRBRU-UHFFFAOYSA-N
XLogP2.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.12
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(1-hydroxy-3,4-dihydro-2H-1-benzoborinin-7-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(1-hydroxy-3,4-dihydro-2H-1-benzoborinin-7-yl)-2,2-dimethylpropan-1-one (CID 158653647) is 1-(1-hydroxy-3,4-dihydro-2H-1-benzoborinin-7-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(1-hydroxy-3,4-dihydro-2H-1-benzoborinin-7-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(1-hydroxy-3,4-dihydro-2H-1-benzoborinin-7-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1ccc2c(c1)B(O)CCC2.
What is the InChIKey of 1-(1-hydroxy-3,4-dihydro-2H-1-benzoborinin-7-yl)-2,2-dimethylpropan-1-one?
The InChIKey is NXRHYKVOIJRBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BO2/c1-14(2,3)13(16)11-7-6-10-5-4-8-15(17)12(10)9-11/h6-7,9,17H,4-5,8H2,1-3H3.
What are the key properties of 1-(1-hydroxy-3,4-dihydro-2H-1-benzoborinin-7-yl)-2,2-dimethylpropan-1-one?
1-(1-hydroxy-3,4-dihydro-2H-1-benzoborinin-7-yl)-2,2-dimethylpropan-1-one has a molecular weight of 230.12 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3,4-dihydro-2H-1-benzoborinin-7-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 158653647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).