3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide

C15H14BrN3O3 — CID 596395

IUPAC3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1
InChIInChI=1S/C15H14BrN3O3/c16-12-3-1-2-11(10-12)15(20)18-9-8-17-13-4-6-14(7-5-13)19(21)22/h1-7,10,17H,8-9H2,(H,18,20)
InChIKeyGVTZMKNKMGOFHE-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.20
Rot. Bonds6

About 3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide

3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide (PubChem CID 596395) has the molecular formula C15H14BrN3O3 and a molecular weight of 364.20 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide
PubChem CID596395
Molecular FormulaC15H14BrN3O3
Molecular Weight364.20 g/mol
Exact Mass363.02
IUPAC Name3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1
InChIInChI=1S/C15H14BrN3O3/c16-12-3-1-2-11(10-12)15(20)18-9-8-17-13-4-6-14(7-5-13)19(21)22/h1-7,10,17H,8-9H2,(H,18,20)
InChIKeyGVTZMKNKMGOFHE-UHFFFAOYSA-N
XLogP3.20
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4'-Nitrobenzanilide
CID 76930
3-(4-Bromoanilino)-1-(3-nitrophenyl)-1-propanone
CID 877371
N-(4-bromophenyl)-3,5-dinitrobenzamide
CID 2831821
2-bromo-N-{2-[(4-nitrophenyl)amino]ethyl}benzamide
CID 2883384
rac-3-(4-Nitrophenylamino)-1-(4-bromophenyl)-3-cyclohexylpropan-1-one
CID 46906177
3-bromo-N-phenylbenzamide
CID 853652
1-(2-Bromobenzoyl)-4-(4-nitrophenyl)piperazine
CID 600792
N-[(1S)-1-benzyl-2-(4-nitroanilino)-2-oxo-ethyl]benzamide
CID 7200312
3-bromo-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 2100223
N-(2-((4-nitro-2-(trifluoromethyl)phenyl)amino)ethyl)benzamide
CID 2930995
2-methyl-N-{2-[(4-nitrophenyl)amino]ethyl}benzamide
CID 2960830
1-(3-Bromobenzoyl)-4-{3-(cyclopropylamino)-4-nitrophenyl}piperazine
CID 3138165

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide (CID 596395) is 3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide is O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide?
The InChIKey is GVTZMKNKMGOFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O3/c16-12-3-1-2-11(10-12)15(20)18-9-8-17-13-4-6-14(7-5-13)19(21)22/h1-7,10,17H,8-9H2,(H,18,20).
What are the key properties of 3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide?
3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide has a molecular weight of 364.20 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 596395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).