3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide

C15H15BN2O3 — CID 155560349

IUPAC3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2ccc3c(c2)B(O)OC3)c1
InChIInChI=1S/C15H15BN2O3/c17-15(18)11-3-1-2-10(6-11)8-20-13-5-4-12-9-21-16(19)14(12)7-13/h1-7,19H,8-9H2,(H3,17,18)
InChIKeyXLRHQXGTXMESBN-UHFFFAOYSA-N
MW282.11 g/mol
LogP0.77
Rot. Bonds4

About 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide

3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide (PubChem CID 155560349) has the molecular formula C15H15BN2O3 and a molecular weight of 282.11 g/mol. Its IUPAC name is 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide
PubChem CID155560349
Molecular FormulaC15H15BN2O3
Molecular Weight282.11 g/mol
Exact Mass282.12
IUPAC Name3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2ccc3c(c2)B(O)OC3)c1
InChIInChI=1S/C15H15BN2O3/c17-15(18)11-3-1-2-10(6-11)8-20-13-5-4-12-9-21-16(19)14(12)7-13/h1-7,19H,8-9H2,(H3,17,18)
InChIKeyXLRHQXGTXMESBN-UHFFFAOYSA-N
XLogP0.77
TPSA88.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.11
LogP ≤ 50.77
H-Bond Donors ≤ 53
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': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide
CID 155542438
3-[(3-ethoxyphenoxy)methyl]benzenecarboximidamide
CID 62336532
3-[[4-(2-hydroxyethyl)phenoxy]methyl]benzenecarboximidamide
CID 107709017
3-[(2-methylphenoxy)methyl]benzenecarboximidamide
CID 24701017
3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide
CID 61218400
3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
CID 81331398
3-[(3,4-difluorophenyl)methoxy]benzenecarboximidamide
CID 82918831
3-[(5-chloro-3-pyridinyl)oxymethyl]benzenecarboximidamide
CID 64602541
4-[(3-carbamimidoylphenyl)methoxy]-3,5-dichlorobenzenecarboximidamide
CID 73355195
3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide
CID 73353685
3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride
CID 156508315
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide?
The IUPAC name of 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide (CID 155560349) is 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide?
The canonical SMILES for 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(COc2ccc3c(c2)B(O)OC3)c1.
What is the InChIKey of 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide?
The InChIKey is XLRHQXGTXMESBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BN2O3/c17-15(18)11-3-1-2-10(6-11)8-20-13-5-4-12-9-21-16(19)14(12)7-13/h1-7,19H,8-9H2,(H3,17,18).
What are the key properties of 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide?
3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide has a molecular weight of 282.11 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 155560349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).