(4-bromophenyl)boronic acid;4-pyridin-4-ylpyridine;hydrate

C16H16BBrN2O3 — CID 139147533

IUPAC(4-bromophenyl)boronic acid;4-pyridin-4-ylpyridine;hydrate
SMILESO.OB(O)c1ccc(Br)cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.C6H6BBrO2.H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;8-6-3-1-5(2-4-6)7(9)10;/h1-8H;1-4,9-10H;1H2
InChIKeySLKGZMYWROBSBU-UHFFFAOYSA-N
MW375.03 g/mol
LogP1.45
Rot. Bonds2

About (4-bromophenyl)boronic acid;4-pyridin-4-ylpyridine;hydrate

(4-bromophenyl)boronic acid;4-pyridin-4-ylpyridine;hydrate (PubChem CID 139147533) has the molecular formula C16H16BBrN2O3 and a molecular weight of 375.03 g/mol. Its IUPAC name is (4-bromophenyl)boronic acid;4-pyridin-4-ylpyridine;hydrate.

Molecular Properties

Compound Name(4-bromophenyl)boronic acid;4-pyridin-4-ylpyridine;hydrate
PubChem CID139147533
Molecular FormulaC16H16BBrN2O3
Molecular Weight375.03 g/mol
Exact Mass374.04
IUPAC Name(4-bromophenyl)boronic acid;4-pyridin-4-ylpyridine;hydrate
SMILESO.OB(O)c1ccc(Br)cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.C6H6BBrO2.H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;8-6-3-1-5(2-4-6)7(9)10;/h1-8H;1-4,9-10H;1H2
InChIKeySLKGZMYWROBSBU-UHFFFAOYSA-N
XLogP1.45
TPSA97.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.03
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Zimelidine
CID 5365247
Zimeldine hydrochloride
CID 6420041
(2E)-3-(4-Bromophenyl)-N,N-dimethyl-3-(3-pyridinyl)-2-propen-1-amine
CID 5458656
4-(4-Bromophenyl)pyridine
CID 616283
2-Bromo-5-phenylpyridine
CID 2762875
3-Bromo-4-phenylpyridine
CID 2762928
3-(2-Bromophenyl)pyridine
CID 17836216
4-[(E)-2-(4-bromophenyl)ethenyl]-1-propylpyridin-1-ium
CID 824130
1-benzyl-4-[(E)-2-(4-bromophenyl)ethenyl]pyridinium
CID 5752846
Zimelidine dihydrochloride monohydrate
CID 6604565
[3-(3-Bromo-phenyl)-3-pyridin-3-yl-allyl]-dimethyl-amine
CID 20478929
CID 24871308
CID 24871308

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)boronic acid;4-pyridin-4-ylpyridine;hydrate?
The IUPAC name of (4-bromophenyl)boronic acid;4-pyridin-4-ylpyridine;hydrate (CID 139147533) is (4-bromophenyl)boronic acid;4-pyridin-4-ylpyridine;hydrate.
What is the SMILES notation for (4-bromophenyl)boronic acid;4-pyridin-4-ylpyridine;hydrate?
The canonical SMILES for (4-bromophenyl)boronic acid;4-pyridin-4-ylpyridine;hydrate is O.OB(O)c1ccc(Br)cc1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of (4-bromophenyl)boronic acid;4-pyridin-4-ylpyridine;hydrate?
The InChIKey is SLKGZMYWROBSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C6H6BBrO2.H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;8-6-3-1-5(2-4-6)7(9)10;/h1-8H;1-4,9-10H;1H2.
What are the key properties of (4-bromophenyl)boronic acid;4-pyridin-4-ylpyridine;hydrate?
(4-bromophenyl)boronic acid;4-pyridin-4-ylpyridine;hydrate has a molecular weight of 375.03 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)boronic acid;4-pyridin-4-ylpyridine;hydrate is sourced from PubChem (CID 139147533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).