5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine

C12H14BCl2NO2 — CID 142601933

IUPAC5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESOB1OCc2cc(Cl)c(NCC3CCC3)c(Cl)c21
InChIInChI=1S/C12H14BCl2NO2/c14-9-4-8-6-18-13(17)10(8)11(15)12(9)16-5-7-2-1-3-7/h4,7,16-17H,1-3,5-6H2
InChIKeyZQSHYANTFMMSJP-UHFFFAOYSA-N
MW285.97 g/mol
LogP2.42
Rot. Bonds3

About 5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine

5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine (PubChem CID 142601933) has the molecular formula C12H14BCl2NO2 and a molecular weight of 285.97 g/mol. Its IUPAC name is 5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine.

Molecular Properties

Compound Name5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine
PubChem CID142601933
Molecular FormulaC12H14BCl2NO2
Molecular Weight285.97 g/mol
Exact Mass285.05
IUPAC Name5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESOB1OCc2cc(Cl)c(NCC3CCC3)c(Cl)c21
InChIInChI=1S/C12H14BCl2NO2/c14-9-4-8-6-18-13(17)10(8)11(15)12(9)16-5-7-2-1-3-7/h4,7,16-17H,1-3,5-6H2
InChIKeyZQSHYANTFMMSJP-UHFFFAOYSA-N
XLogP2.42
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.97
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole
CID 161346504
2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 90461931
2,4-dichloro-N-(cyclobutylmethyl)aniline
CID 65458024
2,6-dichloro-4-(cycloheptylmethylamino)phenol
CID 107678839
2,6-dichloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 83076576
2,6-dichloro-N-(cyclopropylmethyl)aniline
CID 13174436
3,5-dichloro-N-(cyclohexylmethyl)aniline
CID 18778534
2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide
CID 62947448
5,6-dichloro-N-(cyclohexylmethyl)-1H-benzimidazol-2-amine
CID 164602928
6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole
CID 142601990
2-chloro-6-methyl-N-(oxan-4-ylmethyl)aniline
CID 66253970

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The IUPAC name of 5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine (CID 142601933) is 5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine.
What is the SMILES notation for 5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The canonical SMILES for 5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine is OB1OCc2cc(Cl)c(NCC3CCC3)c(Cl)c21.
What is the InChIKey of 5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The InChIKey is ZQSHYANTFMMSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BCl2NO2/c14-9-4-8-6-18-13(17)10(8)11(15)12(9)16-5-7-2-1-3-7/h4,7,16-17H,1-3,5-6H2.
What are the key properties of 5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine has a molecular weight of 285.97 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine is sourced from PubChem (CID 142601933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).