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

C16H16BrN3O3 — CID 2883203

IUPAC2-bromo-N-[3-(4-nitroanilino)propyl]benzamide
SMILESO=C(NCCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1Br
InChIInChI=1S/C16H16BrN3O3/c17-15-5-2-1-4-14(15)16(21)19-11-3-10-18-12-6-8-13(9-7-12)20(22)23/h1-2,4-9,18H,3,10-11H2,(H,19,21)
InChIKeyACNQVJAXBQUECY-UHFFFAOYSA-N
MW378.23 g/mol
LogP3.59
Rot. Bonds7

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

2-bromo-N-[3-(4-nitroanilino)propyl]benzamide (PubChem CID 2883203) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is 2-bromo-N-[3-(4-nitroanilino)propyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(4-nitroanilino)propyl]benzamide
PubChem CID2883203
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name2-bromo-N-[3-(4-nitroanilino)propyl]benzamide
SMILESO=C(NCCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1Br
InChIInChI=1S/C16H16BrN3O3/c17-15-5-2-1-4-14(15)16(21)19-11-3-10-18-12-6-8-13(9-7-12)20(22)23/h1-2,4-9,18H,3,10-11H2,(H,19,21)
InChIKeyACNQVJAXBQUECY-UHFFFAOYSA-N
XLogP3.59
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.59
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

2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide
CID 5347228
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
N-[3-(4-nitroanilino)propyl]thiophene-2-carboxamide
CID 3110729
2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 26446065
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881
2-ethoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 41262664
3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide
CID 585373
2-bromo-5-(cyclopropylsulfamoyl)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 26446304
[4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6127919
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-bromo-N-[3-(2,4,6-trimethylanilino)propyl]benzamide
CID 11047025

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(4-nitroanilino)propyl]benzamide?
The IUPAC name of 2-bromo-N-[3-(4-nitroanilino)propyl]benzamide (CID 2883203) is 2-bromo-N-[3-(4-nitroanilino)propyl]benzamide.
What is the SMILES notation for 2-bromo-N-[3-(4-nitroanilino)propyl]benzamide?
The canonical SMILES for 2-bromo-N-[3-(4-nitroanilino)propyl]benzamide is O=C(NCCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[3-(4-nitroanilino)propyl]benzamide?
The InChIKey is ACNQVJAXBQUECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c17-15-5-2-1-4-14(15)16(21)19-11-3-10-18-12-6-8-13(9-7-12)20(22)23/h1-2,4-9,18H,3,10-11H2,(H,19,21).
What are the key properties of 2-bromo-N-[3-(4-nitroanilino)propyl]benzamide?
2-bromo-N-[3-(4-nitroanilino)propyl]benzamide has a molecular weight of 378.23 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(4-nitroanilino)propyl]benzamide is sourced from PubChem (CID 2883203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).