4-(1,3,2-dioxaborolan-2-yloxymethyl)benzenecarboximidamide

C10H13BN2O3 — CID 5289340

IUPAC4-(1,3,2-dioxaborolan-2-yloxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COB2OCCO2)cc1
InChIInChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)
InChIKeyXCLFQXCQQHVLJQ-UHFFFAOYSA-N
MW220.04 g/mol
LogP0.52
Rot. Bonds4

About 4-(1,3,2-dioxaborolan-2-yloxymethyl)benzenecarboximidamide

4-(1,3,2-dioxaborolan-2-yloxymethyl)benzenecarboximidamide (PubChem CID 5289340) has the molecular formula C10H13BN2O3 and a molecular weight of 220.04 g/mol. Its IUPAC name is 4-(1,3,2-dioxaborolan-2-yloxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(1,3,2-dioxaborolan-2-yloxymethyl)benzenecarboximidamide
PubChem CID5289340
Molecular FormulaC10H13BN2O3
Molecular Weight220.04 g/mol
Exact Mass220.10
IUPAC Name4-(1,3,2-dioxaborolan-2-yloxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COB2OCCO2)cc1
InChIInChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)
InChIKeyXCLFQXCQQHVLJQ-UHFFFAOYSA-N
XLogP0.52
TPSA77.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.04
LogP ≤ 50.52
H-Bond Donors ≤ 52
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-(Hydroxymethyl)Benzamidine
CID 448513
4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]benzenecarboximidamide;hydrochloride
CID 155536236
4-(2-Hydroxyoxaborinan-6-yl)benzenecarboximidamide;hydrochloride
CID 155514387
4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)benzenecarboximidamide;hydrochloride
CID 155539549
4-((Benzyloxy)methyl)benzene-1-carboximidamide hydrochloride
CID 47002447
[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
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 43165095
3-Fluoro-4-(hydroxymethyl)benzenecarboximidamide
CID 43165102
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzimidamide
CID 50941129
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 74865047
2-Fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 86762396

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,2-dioxaborolan-2-yloxymethyl)benzenecarboximidamide?
The IUPAC name of 4-(1,3,2-dioxaborolan-2-yloxymethyl)benzenecarboximidamide (CID 5289340) is 4-(1,3,2-dioxaborolan-2-yloxymethyl)benzenecarboximidamide.
What is the SMILES notation for 4-(1,3,2-dioxaborolan-2-yloxymethyl)benzenecarboximidamide?
The canonical SMILES for 4-(1,3,2-dioxaborolan-2-yloxymethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(COB2OCCO2)cc1.
What is the InChIKey of 4-(1,3,2-dioxaborolan-2-yloxymethyl)benzenecarboximidamide?
The InChIKey is XCLFQXCQQHVLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13).
What are the key properties of 4-(1,3,2-dioxaborolan-2-yloxymethyl)benzenecarboximidamide?
4-(1,3,2-dioxaborolan-2-yloxymethyl)benzenecarboximidamide has a molecular weight of 220.04 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,2-dioxaborolan-2-yloxymethyl)benzenecarboximidamide is sourced from PubChem (CID 5289340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).