(3-acetamidophenyl)boronic acid;N-[3-(5-anilino-3-pyridinyl)phenyl]acetamide;5-bromo-N-phenylpyridin-3-amine;5-bromopyridin-3-amine;phenylboronic acid

C49H48B2Br2N8O6 — CID 162221359

IUPAC(3-acetamidophenyl)boronic acid;N-[3-(5-anilino-3-pyridinyl)phenyl]acetamide;5-bromo-N-phenylpyridin-3-amine;5-bromopyridin-3-amine;phenylboronic acid
SMILESBrc1cncc(Nc2ccccc2)c1.CC(=O)Nc1cccc(-c2cncc(Nc3ccccc3)c2)c1.CC(=O)Nc1cccc(B(O)O)c1.Nc1cncc(Br)c1.OB(O)c1ccccc1
InChIInChI=1S/C19H17N3O.C11H9BrN2.C8H10BNO3.C6H7BO2.C5H5BrN2/c1-14(23)21-18-9-5-6-15(10-18)16-11-19(13-20-12-16)22-17-7-3-2-4-8-17;12-9-6-11(8-13-7-9)14-10-4-2-1-3-5-10;1-6(11)10-8-4-2-3-7(5-8)9(12)13;8-7(9)6-4-2-1-3-5-6;6-4-1-5(7)3-8-2-4/h2-13,22H,1H3,(H,21,23);1-8,14H;2-5,12-13H,1H3,(H,10,11);1-5,8-9H;1-3H,7H2
InChIKeyZUDYXLOHOQJXTO-UHFFFAOYSA-N
MW1026.40 g/mol
LogP8.16
Rot. Bonds9

About (3-acetamidophenyl)boronic acid;N-[3-(5-anilino-3-pyridinyl)phenyl]acetamide;5-bromo-N-phenylpyridin-3-amine;5-bromopyridin-3-amine;phenylboronic acid

(3-acetamidophenyl)boronic acid;N-[3-(5-anilino-3-pyridinyl)phenyl]acetamide;5-bromo-N-phenylpyridin-3-amine;5-bromopyridin-3-amine;phenylboronic acid (PubChem CID 162221359) has the molecular formula C49H48B2Br2N8O6 and a molecular weight of 1026.40 g/mol. Its IUPAC name is (3-acetamidophenyl)boronic acid;N-[3-(5-anilino-3-pyridinyl)phenyl]acetamide;5-bromo-N-phenylpyridin-3-amine;5-bromopyridin-3-amine;phenylboronic acid.

Molecular Properties

Compound Name(3-acetamidophenyl)boronic acid;N-[3-(5-anilino-3-pyridinyl)phenyl]acetamide;5-bromo-N-phenylpyridin-3-amine;5-bromopyridin-3-amine;phenylboronic acid
PubChem CID162221359
Molecular FormulaC49H48B2Br2N8O6
Molecular Weight1026.40 g/mol
Exact Mass1024.22
IUPAC Name(3-acetamidophenyl)boronic acid;N-[3-(5-anilino-3-pyridinyl)phenyl]acetamide;5-bromo-N-phenylpyridin-3-amine;5-bromopyridin-3-amine;phenylboronic acid
SMILESBrc1cncc(Nc2ccccc2)c1.CC(=O)Nc1cccc(-c2cncc(Nc3ccccc3)c2)c1.CC(=O)Nc1cccc(B(O)O)c1.Nc1cncc(Br)c1.OB(O)c1ccccc1
InChIInChI=1S/C19H17N3O.C11H9BrN2.C8H10BNO3.C6H7BO2.C5H5BrN2/c1-14(23)21-18-9-5-6-15(10-18)16-11-19(13-20-12-16)22-17-7-3-2-4-8-17;12-9-6-11(8-13-7-9)14-10-4-2-1-3-5-10;1-6(11)10-8-4-2-3-7(5-8)9(12)13;8-7(9)6-4-2-1-3-5-6;6-4-1-5(7)3-8-2-4/h2-13,22H,1H3,(H,21,23);1-8,14H;2-5,12-13H,1H3,(H,10,11);1-5,8-9H;1-3H,7H2
InChIKeyZUDYXLOHOQJXTO-UHFFFAOYSA-N
XLogP8.16
TPSA227.87 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001026.40
LogP ≤ 58.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-Bis(2-methylphenyl)-4-pyridinyl]piperidine-4-carboxamide;1-[3-bromo-5-(2-methylphenyl)-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dibromo-4-pyridinyl)piperidine-4-carboxamide;(2-methylphenyl)boronic acid
CID 157848670
5-Bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane
CID 157866956
3-Bromo-2-methyl-5-nitropyridine;2-methyl-5-nitro-3-phenylpyridine;6-methyl-5-phenylpyridin-3-amine;phenylboronic acid
CID 159192898
4-(5-bromo-3-pyridinyl)aniline;N-[4-(5-bromo-3-pyridinyl)phenyl]acetamide
CID 159282859
Tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine
CID 160606257
3-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate;3,5-dibromopyridine
CID 160764668
7-bromo-1H-1,5-naphthyridin-2-one;(3,4-dimethylphenyl)boronic acid;7-(3,4-dimethylphenyl)-1H-1,5-naphthyridin-2-one
CID 160961904
8-bromo-1H-1,5-naphthyridin-2-one;pyridin-3-ylboronic acid;8-pyridin-3-yl-1H-1,5-naphthyridin-2-one
CID 162059222
5-Bromopyridin-3-amine;bis(carbon dioxide);(3-propylphenyl)boronic acid;5-(3-propylphenyl)pyridin-3-amine
CID 162135599

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl)boronic acid;N-[3-(5-anilino-3-pyridinyl)phenyl]acetamide;5-bromo-N-phenylpyridin-3-amine;5-bromopyridin-3-amine;phenylboronic acid?
The IUPAC name of (3-acetamidophenyl)boronic acid;N-[3-(5-anilino-3-pyridinyl)phenyl]acetamide;5-bromo-N-phenylpyridin-3-amine;5-bromopyridin-3-amine;phenylboronic acid (CID 162221359) is (3-acetamidophenyl)boronic acid;N-[3-(5-anilino-3-pyridinyl)phenyl]acetamide;5-bromo-N-phenylpyridin-3-amine;5-bromopyridin-3-amine;phenylboronic acid.
What is the SMILES notation for (3-acetamidophenyl)boronic acid;N-[3-(5-anilino-3-pyridinyl)phenyl]acetamide;5-bromo-N-phenylpyridin-3-amine;5-bromopyridin-3-amine;phenylboronic acid?
The canonical SMILES for (3-acetamidophenyl)boronic acid;N-[3-(5-anilino-3-pyridinyl)phenyl]acetamide;5-bromo-N-phenylpyridin-3-amine;5-bromopyridin-3-amine;phenylboronic acid is Brc1cncc(Nc2ccccc2)c1.CC(=O)Nc1cccc(-c2cncc(Nc3ccccc3)c2)c1.CC(=O)Nc1cccc(B(O)O)c1.Nc1cncc(Br)c1.OB(O)c1ccccc1.
What is the InChIKey of (3-acetamidophenyl)boronic acid;N-[3-(5-anilino-3-pyridinyl)phenyl]acetamide;5-bromo-N-phenylpyridin-3-amine;5-bromopyridin-3-amine;phenylboronic acid?
The InChIKey is ZUDYXLOHOQJXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O.C11H9BrN2.C8H10BNO3.C6H7BO2.C5H5BrN2/c1-14(23)21-18-9-5-6-15(10-18)16-11-19(13-20-12-16)22-17-7-3-2-4-8-17;12-9-6-11(8-13-7-9)14-10-4-2-1-3-5-10;1-6(11)10-8-4-2-3-7(5-8)9(12)13;8-7(9)6-4-2-1-3-5-6;6-4-1-5(7)3-8-2-4/h2-13,22H,1H3,(H,21,23);1-8,14H;2-5,12-13H,1H3,(H,10,11);1-5,8-9H;1-3H,7H2.
What are the key properties of (3-acetamidophenyl)boronic acid;N-[3-(5-anilino-3-pyridinyl)phenyl]acetamide;5-bromo-N-phenylpyridin-3-amine;5-bromopyridin-3-amine;phenylboronic acid?
(3-acetamidophenyl)boronic acid;N-[3-(5-anilino-3-pyridinyl)phenyl]acetamide;5-bromo-N-phenylpyridin-3-amine;5-bromopyridin-3-amine;phenylboronic acid has a molecular weight of 1026.40 g/mol, XLogP of 8.16, 9 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidophenyl)boronic acid;N-[3-(5-anilino-3-pyridinyl)phenyl]acetamide;5-bromo-N-phenylpyridin-3-amine;5-bromopyridin-3-amine;phenylboronic acid is sourced from PubChem (CID 162221359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).