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

C15H13BrClN3O3 — CID 2883234

IUPAC2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
SMILESO=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C15H13BrClN3O3/c16-12-4-2-1-3-11(12)15(21)19-8-7-18-13-6-5-10(17)9-14(13)20(22)23/h1-6,9,18H,7-8H2,(H,19,21)
InChIKeyNDPVWURWIAPFRZ-UHFFFAOYSA-N
MW398.64 g/mol
LogP3.85
Rot. Bonds6

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

2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide (PubChem CID 2883234) has the molecular formula C15H13BrClN3O3 and a molecular weight of 398.64 g/mol. Its IUPAC name is 2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
PubChem CID2883234
Molecular FormulaC15H13BrClN3O3
Molecular Weight398.64 g/mol
Exact Mass396.98
IUPAC Name2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
SMILESO=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C15H13BrClN3O3/c16-12-4-2-1-3-11(12)15(21)19-8-7-18-13-6-5-10(17)9-14(13)20(22)23/h1-6,9,18H,7-8H2,(H,19,21)
InChIKeyNDPVWURWIAPFRZ-UHFFFAOYSA-N
XLogP3.85
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.64
LogP ≤ 53.85
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-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2855208
3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2855407
N-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide
CID 2952575
2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948421
1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea
CID 122153061
2-[2-(4-chloro-2-nitroanilino)ethylamino]ethanol;hydrochloride
CID 172885968
2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 27336507
3-bromo-2-(4-chloro-2-nitroanilino)benzoic acid
CID 139392425
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46655559
2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
CID 46523689
2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 55430274

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide (CID 2883234) is 2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide is O=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide?
The InChIKey is NDPVWURWIAPFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3O3/c16-12-4-2-1-3-11(12)15(21)19-8-7-18-13-6-5-10(17)9-14(13)20(22)23/h1-6,9,18H,7-8H2,(H,19,21).
What are the key properties of 2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide?
2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide has a molecular weight of 398.64 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 2883234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).