1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine

C11H15BO2 — CID 160565972

IUPAC1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine
SMILESCCCc1ccc2c(c1)B(O)OCC2
InChIInChI=1S/C11H15BO2/c1-2-3-9-4-5-10-6-7-14-12(13)11(10)8-9/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyQZXQMSNPTZMXDO-UHFFFAOYSA-N
MW190.05 g/mol
LogP0.90
Rot. Bonds2

About 1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine

1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine (PubChem CID 160565972) has the molecular formula C11H15BO2 and a molecular weight of 190.05 g/mol. Its IUPAC name is 1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine.

Molecular Properties

Compound Name1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine
PubChem CID160565972
Molecular FormulaC11H15BO2
Molecular Weight190.05 g/mol
Exact Mass190.12
IUPAC Name1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine
SMILESCCCc1ccc2c(c1)B(O)OCC2
InChIInChI=1S/C11H15BO2/c1-2-3-9-4-5-10-6-7-14-12(13)11(10)8-9/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyQZXQMSNPTZMXDO-UHFFFAOYSA-N
XLogP0.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.05
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-7-(2-phenylethyl)-3,4-dihydro-2,1-benzoxaborinine
CID 159150866
2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone
CID 158448054
1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone
CID 158992983
3-propylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 59134563
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid
CID 86702803
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
7-propyl-1,2-dihydro-3-benzoxepin-5-one
CID 62731889
(2S)-2-amino-3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)propanoic acid
CID 177060122
1-hydroxy-N-pyridazin-4-yloxy-3,4-dihydro-2,1-benzoxaborinin-7-amine
CID 88902973
2,7-dipropyl-9,10-dihydrophenanthrene
CID 159085021
carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
CID 123958905
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine?
The IUPAC name of 1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine (CID 160565972) is 1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine.
What is the SMILES notation for 1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine?
The canonical SMILES for 1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine is CCCc1ccc2c(c1)B(O)OCC2.
What is the InChIKey of 1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine?
The InChIKey is QZXQMSNPTZMXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO2/c1-2-3-9-4-5-10-6-7-14-12(13)11(10)8-9/h4-5,8,13H,2-3,6-7H2,1H3.
What are the key properties of 1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine?
1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine has a molecular weight of 190.05 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine is sourced from PubChem (CID 160565972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).