[3-chloro-4-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine

C14H12BCl2NO3 — CID 90646683

IUPAC[3-chloro-4-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine
SMILESNCc1ccc(Oc2ccc3c(c2Cl)B(O)OC3)c(Cl)c1
InChIInChI=1S/C14H12BCl2NO3/c16-10-5-8(6-18)1-3-11(10)21-12-4-2-9-7-20-15(19)13(9)14(12)17/h1-5,19H,6-7,18H2
InChIKeyVGXUHSXKJLKRBG-UHFFFAOYSA-N
MW323.97 g/mol
LogP2.46
Rot. Bonds3

About [3-chloro-4-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine

[3-chloro-4-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine (PubChem CID 90646683) has the molecular formula C14H12BCl2NO3 and a molecular weight of 323.97 g/mol. Its IUPAC name is [3-chloro-4-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine
PubChem CID90646683
Molecular FormulaC14H12BCl2NO3
Molecular Weight323.97 g/mol
Exact Mass323.03
IUPAC Name[3-chloro-4-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine
SMILESNCc1ccc(Oc2ccc3c(c2Cl)B(O)OC3)c(Cl)c1
InChIInChI=1S/C14H12BCl2NO3/c16-10-5-8(6-18)1-3-11(10)21-12-4-2-9-7-20-15(19)13(9)14(12)17/h1-5,19H,6-7,18H2
InChIKeyVGXUHSXKJLKRBG-UHFFFAOYSA-N
XLogP2.46
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.97
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [3-chloro-4-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
The IUPAC name of [3-chloro-4-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine (CID 90646683) is [3-chloro-4-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
The canonical SMILES for [3-chloro-4-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine is NCc1ccc(Oc2ccc3c(c2Cl)B(O)OC3)c(Cl)c1.
What is the InChIKey of [3-chloro-4-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
The InChIKey is VGXUHSXKJLKRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BCl2NO3/c16-10-5-8(6-18)1-3-11(10)21-12-4-2-9-7-20-15(19)13(9)14(12)17/h1-5,19H,6-7,18H2.
What are the key properties of [3-chloro-4-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
[3-chloro-4-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine has a molecular weight of 323.97 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine is sourced from PubChem (CID 90646683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).