(2,3,4-triaminophenoxy)boronic acid;hydrochloride

C6H11BClN3O3 — CID 175086767

IUPAC(2,3,4-triaminophenoxy)boronic acid;hydrochloride
SMILESCl.Nc1ccc(OB(O)O)c(N)c1N
InChIInChI=1S/C6H10BN3O3.ClH/c8-3-1-2-4(13-7(11)12)6(10)5(3)9;/h1-2,11-12H,8-10H2;1H
InChIKeyIZXAAVWVTZXCDP-UHFFFAOYSA-N
MW219.44 g/mol
LogP-0.80
Rot. Bonds2

About (2,3,4-triaminophenoxy)boronic acid;hydrochloride

(2,3,4-triaminophenoxy)boronic acid;hydrochloride (PubChem CID 175086767) has the molecular formula C6H11BClN3O3 and a molecular weight of 219.44 g/mol. Its IUPAC name is (2,3,4-triaminophenoxy)boronic acid;hydrochloride.

Molecular Properties

Compound Name(2,3,4-triaminophenoxy)boronic acid;hydrochloride
PubChem CID175086767
Molecular FormulaC6H11BClN3O3
Molecular Weight219.44 g/mol
Exact Mass219.06
IUPAC Name(2,3,4-triaminophenoxy)boronic acid;hydrochloride
SMILESCl.Nc1ccc(OB(O)O)c(N)c1N
InChIInChI=1S/C6H10BN3O3.ClH/c8-3-1-2-4(13-7(11)12)6(10)5(3)9;/h1-2,11-12H,8-10H2;1H
InChIKeyIZXAAVWVTZXCDP-UHFFFAOYSA-N
XLogP-0.80
TPSA127.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.44
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-Diaminophenol
CID 579937
3,4-Diaminophenol dihydrochloride
CID 20261048
3,4-Diaminophenol
CID 2772970
2,3-Diaminophenol--hydrogen chloride (1/2)
CID 18401751
3,4-Diamino-2-nitrophenol
CID 11805160
Diaminodihydroxybenzene
CID 12410121
Diaminophenol hydrochloride
CID 18381079
2,3,4-Triaminophenol
CID 19912768
3,4-Diaminophenol hydrochloride
CID 85574576
(3,4-Diaminophenyl) hypofluorite
CID 177700779
o-Phenylenediamine diperchlorate
CID 129763276
2,4,5-Triaminobenzene-1,3-diol
CID 17958476

Frequently Asked Questions

What is the IUPAC name of (2,3,4-triaminophenoxy)boronic acid;hydrochloride?
The IUPAC name of (2,3,4-triaminophenoxy)boronic acid;hydrochloride (CID 175086767) is (2,3,4-triaminophenoxy)boronic acid;hydrochloride.
What is the SMILES notation for (2,3,4-triaminophenoxy)boronic acid;hydrochloride?
The canonical SMILES for (2,3,4-triaminophenoxy)boronic acid;hydrochloride is Cl.Nc1ccc(OB(O)O)c(N)c1N.
What is the InChIKey of (2,3,4-triaminophenoxy)boronic acid;hydrochloride?
The InChIKey is IZXAAVWVTZXCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BN3O3.ClH/c8-3-1-2-4(13-7(11)12)6(10)5(3)9;/h1-2,11-12H,8-10H2;1H.
What are the key properties of (2,3,4-triaminophenoxy)boronic acid;hydrochloride?
(2,3,4-triaminophenoxy)boronic acid;hydrochloride has a molecular weight of 219.44 g/mol, XLogP of -0.80, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-triaminophenoxy)boronic acid;hydrochloride is sourced from PubChem (CID 175086767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).