4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzenecarboximidamide;hydrochloride

C14H14BClN2O2 — CID 155539549

IUPAC4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C2OB(O)c3ccccc32)cc1
InChIInChI=1S/C14H13BN2O2.ClH/c16-14(17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15(18)19-13;/h1-8,13,18H,(H3,16,17);1H
InChIKeyYHDGTHUCEJKZLO-UHFFFAOYSA-N
MW288.54 g/mol
LogP1.20
Rot. Bonds2

About 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzenecarboximidamide;hydrochloride

4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzenecarboximidamide;hydrochloride (PubChem CID 155539549) has the molecular formula C14H14BClN2O2 and a molecular weight of 288.54 g/mol. Its IUPAC name is 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzenecarboximidamide;hydrochloride
PubChem CID155539549
Molecular FormulaC14H14BClN2O2
Molecular Weight288.54 g/mol
Exact Mass288.08
IUPAC Name4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C2OB(O)c3ccccc32)cc1
InChIInChI=1S/C14H13BN2O2.ClH/c16-14(17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15(18)19-13;/h1-8,13,18H,(H3,16,17);1H
InChIKeyYHDGTHUCEJKZLO-UHFFFAOYSA-N
XLogP1.20
TPSA79.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.54
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(1-Hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide;hydrochloride
CID 155531694
4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]benzenecarboximidamide;hydrochloride
CID 155536236
3-(1-Hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide;hydrochloride
CID 155557932
4-(1,3,2-Dioxaborolan-2-yloxymethyl)benzenecarboximidamide
CID 5289340
4-(2-Hydroxyoxaborinan-6-yl)benzenecarboximidamide;hydrochloride
CID 155514387
[4-(1,3,2-Dioxaborolan-2-Yloxy)Methyl]Benzamidine
CID 5289339
4-[(3S)-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide
CID 145946069
4-[1-Hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide
CID 148187076
4-(1-Hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide
CID 149956349
4-[1-hydroxy-7-(trifluoromethyl)-3a,4-dihydro-3H-2,1-benzoxaborol-3-yl]benzenecarboximidamide
CID 175434607
[Amino-[4-[(2-hydroxy-1,3-dioxa-2-boranuidacyclopent-2-yl)oxymethyl]phenyl]methylidene]azanium
CID 448527
4-[(4S)-2,2-dihydroxy-3-oxa-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]benzenecarboximidamide
CID 139033933

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzenecarboximidamide;hydrochloride (CID 155539549) is 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C2OB(O)c3ccccc32)cc1.
What is the InChIKey of 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzenecarboximidamide;hydrochloride?
The InChIKey is YHDGTHUCEJKZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN2O2.ClH/c16-14(17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15(18)19-13;/h1-8,13,18H,(H3,16,17);1H.
What are the key properties of 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzenecarboximidamide;hydrochloride?
4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzenecarboximidamide;hydrochloride has a molecular weight of 288.54 g/mol, XLogP of 1.20, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 155539549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).