[amino-[4-(1,3,2-dioxaborolan-2-yloxymethyl)phenyl]methylidene]azanium

C10H14BN2O3+ — CID 5289339

IUPAC[amino-[4-(1,3,2-dioxaborolan-2-yloxymethyl)phenyl]methylidene]azanium
SMILESNC(=[NH2+])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)/p+1
InChIKeyXCLFQXCQQHVLJQ-UHFFFAOYSA-O
MW221.05 g/mol
LogP-1.30
Rot. Bonds4

About [amino-[4-(1,3,2-dioxaborolan-2-yloxymethyl)phenyl]methylidene]azanium

[amino-[4-(1,3,2-dioxaborolan-2-yloxymethyl)phenyl]methylidene]azanium (PubChem CID 5289339) has the molecular formula C10H14BN2O3+ and a molecular weight of 221.05 g/mol. Its IUPAC name is [amino-[4-(1,3,2-dioxaborolan-2-yloxymethyl)phenyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[4-(1,3,2-dioxaborolan-2-yloxymethyl)phenyl]methylidene]azanium
PubChem CID5289339
Molecular FormulaC10H14BN2O3+
Molecular Weight221.05 g/mol
Exact Mass221.11
IUPAC Name[amino-[4-(1,3,2-dioxaborolan-2-yloxymethyl)phenyl]methylidene]azanium
SMILESNC(=[NH2+])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)/p+1
InChIKeyXCLFQXCQQHVLJQ-UHFFFAOYSA-O
XLogP-1.30
TPSA79.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.05
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
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 [amino-[4-(1,3,2-dioxaborolan-2-yloxymethyl)phenyl]methylidene]azanium?
The IUPAC name of [amino-[4-(1,3,2-dioxaborolan-2-yloxymethyl)phenyl]methylidene]azanium (CID 5289339) is [amino-[4-(1,3,2-dioxaborolan-2-yloxymethyl)phenyl]methylidene]azanium.
What is the SMILES notation for [amino-[4-(1,3,2-dioxaborolan-2-yloxymethyl)phenyl]methylidene]azanium?
The canonical SMILES for [amino-[4-(1,3,2-dioxaborolan-2-yloxymethyl)phenyl]methylidene]azanium is NC(=[NH2+])c1ccc(COB2OCCO2)cc1.
What is the InChIKey of [amino-[4-(1,3,2-dioxaborolan-2-yloxymethyl)phenyl]methylidene]azanium?
The InChIKey is XCLFQXCQQHVLJQ-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of [amino-[4-(1,3,2-dioxaborolan-2-yloxymethyl)phenyl]methylidene]azanium?
[amino-[4-(1,3,2-dioxaborolan-2-yloxymethyl)phenyl]methylidene]azanium has a molecular weight of 221.05 g/mol, XLogP of -1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-(1,3,2-dioxaborolan-2-yloxymethyl)phenyl]methylidene]azanium is sourced from PubChem (CID 5289339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).