2-bromo-6-chloro-N-ethyl-4-nitro-N-phenylaniline

C14H12BrClN2O2 — CID 91681235

IUPAC2-bromo-6-chloro-N-ethyl-4-nitro-N-phenylaniline
SMILESCCN(c1ccccc1)c1c(Cl)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H12BrClN2O2/c1-2-17(10-6-4-3-5-7-10)14-12(15)8-11(18(19)20)9-13(14)16/h3-9H,2H2,1H3
InChIKeyJFJYRPLLXULNCT-UHFFFAOYSA-N
MW355.62 g/mol
LogP5.17
Rot. Bonds4

About 2-bromo-6-chloro-N-ethyl-4-nitro-N-phenylaniline

2-bromo-6-chloro-N-ethyl-4-nitro-N-phenylaniline (PubChem CID 91681235) has the molecular formula C14H12BrClN2O2 and a molecular weight of 355.62 g/mol. Its IUPAC name is 2-bromo-6-chloro-N-ethyl-4-nitro-N-phenylaniline.

Molecular Properties

Compound Name2-bromo-6-chloro-N-ethyl-4-nitro-N-phenylaniline
PubChem CID91681235
Molecular FormulaC14H12BrClN2O2
Molecular Weight355.62 g/mol
Exact Mass353.98
IUPAC Name2-bromo-6-chloro-N-ethyl-4-nitro-N-phenylaniline
SMILESCCN(c1ccccc1)c1c(Cl)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H12BrClN2O2/c1-2-17(10-6-4-3-5-7-10)14-12(15)8-11(18(19)20)9-13(14)16/h3-9H,2H2,1H3
InChIKeyJFJYRPLLXULNCT-UHFFFAOYSA-N
XLogP5.17
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.62
LogP ≤ 55.17
H-Bond Donors ≤ 50
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

N-ethyl-3-hydrazinyl-5-nitro-N-phenylaniline
CID 80917523
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
N'-(2,6-dichloro-4-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine
CID 133485160
N-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline
CID 80752839
N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine
CID 3649622
4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine
CID 23478131
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide
CID 7865970
2-chloro-N-methyl-4-nitro-N-phenylbenzamide
CID 799115
N-ethyl-3-fluoro-N-(2-fluorophenyl)-5-nitroaniline
CID 80751737
3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile
CID 106891217
3-(N-ethylanilino)-4-nitrobenzoic acid
CID 82769870
1,1-diphenyl-2,2-bis(2,4,6-trinitrophenyl)hydrazine
CID 172790717

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-N-ethyl-4-nitro-N-phenylaniline?
The IUPAC name of 2-bromo-6-chloro-N-ethyl-4-nitro-N-phenylaniline (CID 91681235) is 2-bromo-6-chloro-N-ethyl-4-nitro-N-phenylaniline.
What is the SMILES notation for 2-bromo-6-chloro-N-ethyl-4-nitro-N-phenylaniline?
The canonical SMILES for 2-bromo-6-chloro-N-ethyl-4-nitro-N-phenylaniline is CCN(c1ccccc1)c1c(Cl)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-6-chloro-N-ethyl-4-nitro-N-phenylaniline?
The InChIKey is JFJYRPLLXULNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2/c1-2-17(10-6-4-3-5-7-10)14-12(15)8-11(18(19)20)9-13(14)16/h3-9H,2H2,1H3.
What are the key properties of 2-bromo-6-chloro-N-ethyl-4-nitro-N-phenylaniline?
2-bromo-6-chloro-N-ethyl-4-nitro-N-phenylaniline has a molecular weight of 355.62 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-N-ethyl-4-nitro-N-phenylaniline is sourced from PubChem (CID 91681235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).