(E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine

C11H10BCl2NO3 — CID 91810813

IUPAC(E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine
SMILESC=C(Cl)CO/N=C/c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C11H10BCl2NO3/c1-7(13)5-18-15-4-8-2-10-9(3-11(8)14)6-17-12(10)16/h2-4,16H,1,5-6H2/b15-4+
InChIKeyACILVULFNXIWPQ-SYZQJQIISA-N
MW285.92 g/mol
LogP1.66
Rot. Bonds4

About (E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine

(E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine (PubChem CID 91810813) has the molecular formula C11H10BCl2NO3 and a molecular weight of 285.92 g/mol. Its IUPAC name is (E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine.

Molecular Properties

Compound Name(E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine
PubChem CID91810813
Molecular FormulaC11H10BCl2NO3
Molecular Weight285.92 g/mol
Exact Mass285.01
IUPAC Name(E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine
SMILESC=C(Cl)CO/N=C/c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C11H10BCl2NO3/c1-7(13)5-18-15-4-8-2-10-9(3-11(8)14)6-17-12(10)16/h2-4,16H,1,5-6H2/b15-4+
InChIKeyACILVULFNXIWPQ-SYZQJQIISA-N
XLogP1.66
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.92
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761947
5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 142602015
5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole
CID 140829460
2-[(E)-2-chloroprop-2-enoxyiminomethyl]-4-fluorophenol
CID 137279193
5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole
CID 161346504
O-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
CID 147675055
5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 11845752
5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole
CID 140829353
5-chloro-6-(furan-2-yl)-1-hydroxy-3H-2,1-benzoxaborole
CID 140829438
5-chloro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole
CID 140829415
1-hydroxy-5-methyl-3,7-dihydrooxaborolo[3,4-f][2,1]benzoxaborole
CID 59420255
1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-phenylmethoxymethanimine
CID 76777789

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine?
The IUPAC name of (E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine (CID 91810813) is (E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine.
What is the SMILES notation for (E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine?
The canonical SMILES for (E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine is C=C(Cl)CO/N=C/c1cc2c(cc1Cl)COB2O.
What is the InChIKey of (E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine?
The InChIKey is ACILVULFNXIWPQ-SYZQJQIISA-N. The full InChI is InChI=1S/C11H10BCl2NO3/c1-7(13)5-18-15-4-8-2-10-9(3-11(8)14)6-17-12(10)16/h2-4,16H,1,5-6H2/b15-4+.
What are the key properties of (E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine?
(E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine has a molecular weight of 285.92 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine is sourced from PubChem (CID 91810813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).