5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole

C12H14BClO2 — CID 161346504

IUPAC5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(Cl)c(CCC3CC3)cc21
InChIInChI=1S/C12H14BClO2/c14-12-6-10-7-16-13(15)11(10)5-9(12)4-3-8-1-2-8/h5-6,8,15H,1-4,7H2
InChIKeyWYAIPUOHAKEHJE-UHFFFAOYSA-N
MW236.51 g/mol
LogP1.90
Rot. Bonds3

About 5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole

5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 161346504) has the molecular formula C12H14BClO2 and a molecular weight of 236.51 g/mol. Its IUPAC name is 5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID161346504
Molecular FormulaC12H14BClO2
Molecular Weight236.51 g/mol
Exact Mass236.08
IUPAC Name5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(Cl)c(CCC3CC3)cc21
InChIInChI=1S/C12H14BClO2/c14-12-6-10-7-16-13(15)11(10)5-9(12)4-3-8-1-2-8/h5-6,8,15H,1-4,7H2
InChIKeyWYAIPUOHAKEHJE-UHFFFAOYSA-N
XLogP1.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.51
LogP ≤ 51.90
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

5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 142602015
2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761947
1-hydroxy-5-methyl-3,7-dihydrooxaborolo[3,4-f][2,1]benzoxaborole
CID 59420255
2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole
CID 140829402
5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 142601933
5-chloro-1-hydroxy-N-(1-hydroxybutan-2-yl)-3H-2,1-benzoxaborole-6-carboxamide
CID 140761779
O-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
CID 147675055
(E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine
CID 91810813
N-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide
CID 140829370
2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol
CID 58344077
6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-amine
CID 130120860
1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone
CID 147130342

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole (CID 161346504) is 5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole is OB1OCc2cc(Cl)c(CCC3CC3)cc21.
What is the InChIKey of 5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is WYAIPUOHAKEHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BClO2/c14-12-6-10-7-16-13(15)11(10)5-9(12)4-3-8-1-2-8/h5-6,8,15H,1-4,7H2.
What are the key properties of 5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole?
5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 236.51 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 161346504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).