1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide

C21H18BrClN2O3 — CID 46243999

IUPAC1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
SMILESBr.O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O3.BrH/c22-17-8-6-16(7-9-17)21(25)14-20(15-4-2-1-3-5-15)23-18-10-12-19(13-11-18)24(26)27;/h1-13,20,23H,14H2;1H
InChIKeyXUUQLRWSJFXMCU-UHFFFAOYSA-N
MW461.74 g/mol
LogP6.25
Rot. Bonds7

About 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide

1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide (PubChem CID 46243999) has the molecular formula C21H18BrClN2O3 and a molecular weight of 461.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
PubChem CID46243999
Molecular FormulaC21H18BrClN2O3
Molecular Weight461.74 g/mol
Exact Mass460.02
IUPAC Name1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
SMILESBr.O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O3.BrH/c22-17-8-6-16(7-9-17)21(25)14-20(15-4-2-1-3-5-15)23-18-10-12-19(13-11-18)24(26)27;/h1-13,20,23H,14H2;1H
InChIKeyXUUQLRWSJFXMCU-UHFFFAOYSA-N
XLogP6.25
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.74
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
CID 46244525
1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
CID 15731331
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
(3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 2222825
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132591658
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one
CID 24865345
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 24865344
3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 141169778
N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline
CID 12000204
N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide
CID 46933545

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide (CID 46243999) is 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide is Br.O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide?
The InChIKey is XUUQLRWSJFXMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3.BrH/c22-17-8-6-16(7-9-17)21(25)14-20(15-4-2-1-3-5-15)23-18-10-12-19(13-11-18)24(26)27;/h1-13,20,23H,14H2;1H.
What are the key properties of 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide?
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide has a molecular weight of 461.74 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide is sourced from PubChem (CID 46243999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).