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

C15H13BrClN3O3 — CID 2855407

IUPAC3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
SMILESO=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C15H13BrClN3O3/c16-11-3-1-2-10(8-11)15(21)19-7-6-18-13-5-4-12(17)9-14(13)20(22)23/h1-5,8-9,18H,6-7H2,(H,19,21)
InChIKeyIVWCKYQLVXYNOV-UHFFFAOYSA-N
MW398.64 g/mol
LogP3.85
Rot. Bonds6

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

3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide (PubChem CID 2855407) has the molecular formula C15H13BrClN3O3 and a molecular weight of 398.64 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
PubChem CID2855407
Molecular FormulaC15H13BrClN3O3
Molecular Weight398.64 g/mol
Exact Mass396.98
IUPAC Name3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
SMILESO=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C15H13BrClN3O3/c16-11-3-1-2-10(8-11)15(21)19-7-6-18-13-5-4-12(17)9-14(13)20(22)23/h1-5,8-9,18H,6-7H2,(H,19,21)
InChIKeyIVWCKYQLVXYNOV-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-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2883234
2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2855208
1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea
CID 122153061
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate
CID 4303041
N-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide
CID 9323987
3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 24551372
N-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide
CID 2952575
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
2-[2-(4-chloro-2-nitroanilino)ethylamino]ethanol;hydrochloride
CID 172885968
3-(methanesulfonamido)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275762
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide
CID 9251606

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide (CID 2855407) is 3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide is O=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide?
The InChIKey is IVWCKYQLVXYNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3O3/c16-11-3-1-2-10(8-11)15(21)19-7-6-18-13-5-4-12(17)9-14(13)20(22)23/h1-5,8-9,18H,6-7H2,(H,19,21).
What are the key properties of 3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide?
3-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 3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 2855407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).