5-bromo-2-nitro-N-phenylaniline;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-nitro-N-phenylaniline

C38H34BBrN4O6 — CID 158486344

IUPAC5-bromo-2-nitro-N-phenylaniline;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-nitro-N-phenylaniline
SMILESCc1ccccc1-c1ccc([N+](=O)[O-])c(Nc2ccccc2)c1.Cc1ccccc1B(O)O.O=[N+]([O-])c1ccc(Br)cc1Nc1ccccc1
InChIInChI=1S/C19H16N2O2.C12H9BrN2O2.C7H9BO2/c1-14-7-5-6-10-17(14)15-11-12-19(21(22)23)18(13-15)20-16-8-3-2-4-9-16;13-9-6-7-12(15(16)17)11(8-9)14-10-4-2-1-3-5-10;1-6-4-2-3-5-7(6)8(9)10/h2-13,20H,1H3;1-8,14H;2-5,9-10H,1H3
InChIKeyHIDKDBYSNIBLOT-UHFFFAOYSA-N
MW733.43 g/mol
LogP9.09
Rot. Bonds8

About 5-bromo-2-nitro-N-phenylaniline;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-nitro-N-phenylaniline

5-bromo-2-nitro-N-phenylaniline;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-nitro-N-phenylaniline (PubChem CID 158486344) has the molecular formula C38H34BBrN4O6 and a molecular weight of 733.43 g/mol. Its IUPAC name is 5-bromo-2-nitro-N-phenylaniline;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-nitro-N-phenylaniline.

Molecular Properties

Compound Name5-bromo-2-nitro-N-phenylaniline;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-nitro-N-phenylaniline
PubChem CID158486344
Molecular FormulaC38H34BBrN4O6
Molecular Weight733.43 g/mol
Exact Mass732.18
IUPAC Name5-bromo-2-nitro-N-phenylaniline;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-nitro-N-phenylaniline
SMILESCc1ccccc1-c1ccc([N+](=O)[O-])c(Nc2ccccc2)c1.Cc1ccccc1B(O)O.O=[N+]([O-])c1ccc(Br)cc1Nc1ccccc1
InChIInChI=1S/C19H16N2O2.C12H9BrN2O2.C7H9BO2/c1-14-7-5-6-10-17(14)15-11-12-19(21(22)23)18(13-15)20-16-8-3-2-4-9-16;13-9-6-7-12(15(16)17)11(8-9)14-10-4-2-1-3-5-10;1-6-4-2-3-5-7(6)8(9)10/h2-13,20H,1H3;1-8,14H;2-5,9-10H,1H3
InChIKeyHIDKDBYSNIBLOT-UHFFFAOYSA-N
XLogP9.09
TPSA150.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.43
LogP ≤ 59.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-methylphenyl)-2-nitro-N-phenylaniline
CID 122581103
5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid
CID 43806169
3-(2-methylanilino)-4-nitrobenzoic acid
CID 82784154
4-(2-methylphenyl)-2-N-phenylbenzene-1,2-diamine
CID 118429250
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
5-chloro-4-methyl-2-nitro-N-phenylaniline
CID 67032404
5-bromo-N-(4-bromo-2-nitrophenyl)-2-methylaniline
CID 63464457
4-bromo-1-nitro-2-(4-phenylphenyl)benzene
CID 144601418
4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid
CID 63499500
3-(2,3-dimethylanilino)-4-nitrobenzoic acid
CID 82769872
2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid
CID 154976744

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-N-phenylaniline;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-nitro-N-phenylaniline?
The IUPAC name of 5-bromo-2-nitro-N-phenylaniline;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-nitro-N-phenylaniline (CID 158486344) is 5-bromo-2-nitro-N-phenylaniline;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-nitro-N-phenylaniline.
What is the SMILES notation for 5-bromo-2-nitro-N-phenylaniline;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-nitro-N-phenylaniline?
The canonical SMILES for 5-bromo-2-nitro-N-phenylaniline;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-nitro-N-phenylaniline is Cc1ccccc1-c1ccc([N+](=O)[O-])c(Nc2ccccc2)c1.Cc1ccccc1B(O)O.O=[N+]([O-])c1ccc(Br)cc1Nc1ccccc1.
What is the InChIKey of 5-bromo-2-nitro-N-phenylaniline;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-nitro-N-phenylaniline?
The InChIKey is HIDKDBYSNIBLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2.C12H9BrN2O2.C7H9BO2/c1-14-7-5-6-10-17(14)15-11-12-19(21(22)23)18(13-15)20-16-8-3-2-4-9-16;13-9-6-7-12(15(16)17)11(8-9)14-10-4-2-1-3-5-10;1-6-4-2-3-5-7(6)8(9)10/h2-13,20H,1H3;1-8,14H;2-5,9-10H,1H3.
What are the key properties of 5-bromo-2-nitro-N-phenylaniline;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-nitro-N-phenylaniline?
5-bromo-2-nitro-N-phenylaniline;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-nitro-N-phenylaniline has a molecular weight of 733.43 g/mol, XLogP of 9.09, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-N-phenylaniline;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-nitro-N-phenylaniline is sourced from PubChem (CID 158486344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).