5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline

C14H11BrCl2N2O2 — CID 65341957

IUPAC5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
SMILESCC(Nc1cc(Br)ccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H11BrCl2N2O2/c1-8(11-4-3-10(16)7-12(11)17)18-13-6-9(15)2-5-14(13)19(20)21/h2-8,18H,1H3
InChIKeyBVKYVKMJXJKFDM-UHFFFAOYSA-N
MW390.06 g/mol
LogP5.84
Rot. Bonds4

About 5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline

5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline (PubChem CID 65341957) has the molecular formula C14H11BrCl2N2O2 and a molecular weight of 390.06 g/mol. Its IUPAC name is 5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
PubChem CID65341957
Molecular FormulaC14H11BrCl2N2O2
Molecular Weight390.06 g/mol
Exact Mass387.94
IUPAC Name5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
SMILESCC(Nc1cc(Br)ccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H11BrCl2N2O2/c1-8(11-4-3-10(16)7-12(11)17)18-13-6-9(15)2-5-14(13)19(20)21/h2-8,18H,1H3
InChIKeyBVKYVKMJXJKFDM-UHFFFAOYSA-N
XLogP5.84
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.06
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline
CID 60781803
N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
CID 82775391
3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline
CID 82865314
4-bromo-2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43347271
4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol
CID 82775828
2,4-dibromo-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43683199
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline
CID 82774955
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline
CID 82962942
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
CID 9183904
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 82774950
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline
CID 82963521

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline?
The IUPAC name of 5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline (CID 65341957) is 5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline?
The canonical SMILES for 5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline is CC(Nc1cc(Br)ccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline?
The InChIKey is BVKYVKMJXJKFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2N2O2/c1-8(11-4-3-10(16)7-12(11)17)18-13-6-9(15)2-5-14(13)19(20)21/h2-8,18H,1H3.
What are the key properties of 5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline?
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline has a molecular weight of 390.06 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 65341957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).