5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline

C14H11Br2ClN2O2 — CID 60781803

IUPAC5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline
SMILESCC(Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccc(Br)cc1Br
InChIInChI=1S/C14H11Br2ClN2O2/c1-8(11-4-2-9(15)6-12(11)16)18-13-7-10(17)3-5-14(13)19(20)21/h2-8,18H,1H3
InChIKeyJMKDMZGFWUWUNY-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.95
Rot. Bonds4

About 5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline

5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline (PubChem CID 60781803) has the molecular formula C14H11Br2ClN2O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline
PubChem CID60781803
Molecular FormulaC14H11Br2ClN2O2
Molecular Weight434.52 g/mol
Exact Mass431.89
IUPAC Name5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline
SMILESCC(Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccc(Br)cc1Br
InChIInChI=1S/C14H11Br2ClN2O2/c1-8(11-4-2-9(15)6-12(11)16)18-13-7-10(17)3-5-14(13)19(20)21/h2-8,18H,1H3
InChIKeyJMKDMZGFWUWUNY-UHFFFAOYSA-N
XLogP5.95
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.95
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-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 65341957
N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
CID 82775391
4-chloro-2-N-[1-(2,4-dibromophenyl)ethyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 60782071
5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7282605
2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol
CID 43686129
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline
CID 82963521
N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline
CID 116650602
2,4-dibromo-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43683199
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline
CID 82962942
N-bromo-5-chloro-2-nitroaniline
CID 150892624
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline
CID 43686042

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline?
The IUPAC name of 5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline (CID 60781803) is 5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline is CC(Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccc(Br)cc1Br.
What is the InChIKey of 5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline?
The InChIKey is JMKDMZGFWUWUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClN2O2/c1-8(11-4-2-9(15)6-12(11)16)18-13-7-10(17)3-5-14(13)19(20)21/h2-8,18H,1H3.
What are the key properties of 5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline?
5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline has a molecular weight of 434.52 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 60781803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).