(3-chloro-4-pyridinyl)boronic acid;pentahydrate

C5H15BClNO7 — CID 45074733

IUPAC(3-chloro-4-pyridinyl)boronic acid;pentahydrate
SMILESO.O.O.O.O.OB(O)c1ccncc1Cl
InChIInChI=1S/C5H5BClNO2.5H2O/c7-5-3-8-2-1-4(5)6(9)10;;;;;/h1-3,9-10H;5*1H2
InChIKeyVXVNAGROCBZNRD-UHFFFAOYSA-N
MW247.44 g/mol
LogP-4.71
Rot. Bonds1

About (3-chloro-4-pyridinyl)boronic acid;pentahydrate

(3-chloro-4-pyridinyl)boronic acid;pentahydrate (PubChem CID 45074733) has the molecular formula C5H15BClNO7 and a molecular weight of 247.44 g/mol. Its IUPAC name is (3-chloro-4-pyridinyl)boronic acid;pentahydrate.

Molecular Properties

Compound Name(3-chloro-4-pyridinyl)boronic acid;pentahydrate
PubChem CID45074733
Molecular FormulaC5H15BClNO7
Molecular Weight247.44 g/mol
Exact Mass247.06
IUPAC Name(3-chloro-4-pyridinyl)boronic acid;pentahydrate
SMILESO.O.O.O.O.OB(O)c1ccncc1Cl
InChIInChI=1S/C5H5BClNO2.5H2O/c7-5-3-8-2-1-4(5)6(9)10;;;;;/h1-3,9-10H;5*1H2
InChIKeyVXVNAGROCBZNRD-UHFFFAOYSA-N
XLogP-4.71
TPSA210.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.44
LogP ≤ 5-4.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-4-pyridinyl)boronic acid
CID 44754762
methyl 3-chloropyridine-4-carboxylate
CID 15324397
1-(3-chloro-4-pyridinyl)ethanol
CID 67428643
(1S)-1-(3-chloro-4-pyridinyl)ethanol
CID 59186881
3-chloro-4-(3-methylazetidin-1-yl)pyridine
CID 142532055
[4-(cyanomethyl)-3-pyridinyl]boronic acid
CID 140921180
isoquinolin-5-ylboronic acid
CID 599474
1-(3-chloro-4-pyridinyl)propan-1-ol
CID 105088541
2-(3-chloro-4-pyridinyl)phenol;ethane
CID 144591018
1-(2-chlorophenyl)-4-(3-chloro-4-pyridinyl)piperazine
CID 133352048
(7-hydroxyisoquinolin-6-yl)boronic acid
CID 162391465
1H-pyrrolo[2,3-c]pyridin-3-ylboronic acid
CID 52982877

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-pyridinyl)boronic acid;pentahydrate?
The IUPAC name of (3-chloro-4-pyridinyl)boronic acid;pentahydrate (CID 45074733) is (3-chloro-4-pyridinyl)boronic acid;pentahydrate.
What is the SMILES notation for (3-chloro-4-pyridinyl)boronic acid;pentahydrate?
The canonical SMILES for (3-chloro-4-pyridinyl)boronic acid;pentahydrate is O.O.O.O.O.OB(O)c1ccncc1Cl.
What is the InChIKey of (3-chloro-4-pyridinyl)boronic acid;pentahydrate?
The InChIKey is VXVNAGROCBZNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BClNO2.5H2O/c7-5-3-8-2-1-4(5)6(9)10;;;;;/h1-3,9-10H;5*1H2.
What are the key properties of (3-chloro-4-pyridinyl)boronic acid;pentahydrate?
(3-chloro-4-pyridinyl)boronic acid;pentahydrate has a molecular weight of 247.44 g/mol, XLogP of -4.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-pyridinyl)boronic acid;pentahydrate is sourced from PubChem (CID 45074733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).