[6-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]boronic acid

C6H8BN3O3 — CID 168994832

IUPAC[6-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]boronic acid
SMILESN/C(=N\O)c1ccc(B(O)O)cn1
InChIInChI=1S/C6H8BN3O3/c8-6(10-13)5-2-1-4(3-9-5)7(11)12/h1-3,11-13H,(H2,8,10)
InChIKeyZMLBLDVFKYBTRF-UHFFFAOYSA-N
MW180.96 g/mol
LogP-2.14
Rot. Bonds2

About [6-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]boronic acid

[6-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]boronic acid (PubChem CID 168994832) has the molecular formula C6H8BN3O3 and a molecular weight of 180.96 g/mol. Its IUPAC name is [6-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]boronic acid
PubChem CID168994832
Molecular FormulaC6H8BN3O3
Molecular Weight180.96 g/mol
Exact Mass181.07
IUPAC Name[6-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]boronic acid
SMILESN/C(=N\O)c1ccc(B(O)O)cn1
InChIInChI=1S/C6H8BN3O3/c8-6(10-13)5-2-1-4(3-9-5)7(11)12/h1-3,11-13H,(H2,8,10)
InChIKeyZMLBLDVFKYBTRF-UHFFFAOYSA-N
XLogP-2.14
TPSA111.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.96
LogP ≤ 5-2.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[6-(1-fluoroethenyl)-3-pyridinyl]boronic acid
CID 163585917
N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide
CID 135949149
N'-hydroxy-5-methoxypyridine-2-carboximidamide
CID 135743705
N'-hydroxy-5-[5-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]furan-2-yl]pyridine-2-carboximidamide
CID 172920316
N'-hydroxy-5-phenylsulfanylpyridine-2-carboximidamide
CID 136990925
N'-hydroxy-5-propan-2-ylsulfanylpyridine-2-carboximidamide
CID 136990967
N'-hydroxy-5-(2-pyridin-4-ylethynyl)pyridine-2-carboximidamide
CID 137095860
5-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxypyridine-2-carboximidamide
CID 136766533
5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N'-hydroxypyridine-2-carboximidamide
CID 136990975
5-cyclobutyloxy-N'-hydroxypyridine-2-carboximidamide
CID 136990877
N'-hydroxy-5-pyridin-3-yloxypyridine-2-carboximidamide
CID 136990827
N'-hydroxy-5-(2-phenoxyethoxy)pyridine-2-carboximidamide
CID 136990781

Frequently Asked Questions

What is the IUPAC name of [6-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]boronic acid (CID 168994832) is [6-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]boronic acid is N/C(=N\O)c1ccc(B(O)O)cn1.
What is the InChIKey of [6-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]boronic acid?
The InChIKey is ZMLBLDVFKYBTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BN3O3/c8-6(10-13)5-2-1-4(3-9-5)7(11)12/h1-3,11-13H,(H2,8,10).
What are the key properties of [6-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]boronic acid?
[6-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]boronic acid has a molecular weight of 180.96 g/mol, XLogP of -2.14, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 168994832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).