3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide;hydrochloride

C15H16BClN2O2 — CID 155557932

IUPAC3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(C2Cc3ccccc3B(O)O2)c1
InChIInChI=1S/C15H15BN2O2.ClH/c17-15(18)12-6-3-5-11(8-12)14-9-10-4-1-2-7-13(10)16(19)20-14;/h1-8,14,19H,9H2,(H3,17,18);1H
InChIKeyDWPWGKLUIPKSHD-UHFFFAOYSA-N
MW302.57 g/mol
LogP1.39
Rot. Bonds2

About 3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide;hydrochloride

3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide;hydrochloride (PubChem CID 155557932) has the molecular formula C15H16BClN2O2 and a molecular weight of 302.57 g/mol. Its IUPAC name is 3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide;hydrochloride
PubChem CID155557932
Molecular FormulaC15H16BClN2O2
Molecular Weight302.57 g/mol
Exact Mass302.10
IUPAC Name3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(C2Cc3ccccc3B(O)O2)c1
InChIInChI=1S/C15H15BN2O2.ClH/c17-15(18)12-6-3-5-11(8-12)14-9-10-4-1-2-7-13(10)16(19)20-14;/h1-8,14,19H,9H2,(H3,17,18);1H
InChIKeyDWPWGKLUIPKSHD-UHFFFAOYSA-N
XLogP1.39
TPSA79.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.57
LogP ≤ 51.39
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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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide;hydrochloride?
The IUPAC name of 3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide;hydrochloride (CID 155557932) is 3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide;hydrochloride?
The canonical SMILES for 3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1cccc(C2Cc3ccccc3B(O)O2)c1.
What is the InChIKey of 3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide;hydrochloride?
The InChIKey is DWPWGKLUIPKSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BN2O2.ClH/c17-15(18)12-6-3-5-11(8-12)14-9-10-4-1-2-7-13(10)16(19)20-14;/h1-8,14,19H,9H2,(H3,17,18);1H.
What are the key properties of 3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide;hydrochloride?
3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide;hydrochloride has a molecular weight of 302.57 g/mol, XLogP of 1.39, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 155557932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).