4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline

C13H10BrClN2O2 — CID 14952985

IUPAC4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCc1ccc(Cl)cc1
InChIInChI=1S/C13H10BrClN2O2/c14-10-3-6-12(13(7-10)17(18)19)16-8-9-1-4-11(15)5-2-9/h1-7,16H,8H2
InChIKeyZADBHIYILMKQIY-UHFFFAOYSA-N
MW341.59 g/mol
LogP4.62
Rot. Bonds4

About 4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline

4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline (PubChem CID 14952985) has the molecular formula C13H10BrClN2O2 and a molecular weight of 341.59 g/mol. Its IUPAC name is 4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
PubChem CID14952985
Molecular FormulaC13H10BrClN2O2
Molecular Weight341.59 g/mol
Exact Mass339.96
IUPAC Name4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCc1ccc(Cl)cc1
InChIInChI=1S/C13H10BrClN2O2/c14-10-3-6-12(13(7-10)17(18)19)16-8-9-1-4-11(15)5-2-9/h1-7,16H,8H2
InChIKeyZADBHIYILMKQIY-UHFFFAOYSA-N
XLogP4.62
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.59
LogP ≤ 54.62
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

N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
CID 116650434
4-bromo-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 24902959
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
CID 3609422
4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde
CID 83104093
4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408311
4-bromo-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 107737706
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
4-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline
CID 24902961

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline?
The IUPAC name of 4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline (CID 14952985) is 4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline is O=[N+]([O-])c1cc(Br)ccc1NCc1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline?
The InChIKey is ZADBHIYILMKQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2/c14-10-3-6-12(13(7-10)17(18)19)16-8-9-1-4-11(15)5-2-9/h1-7,16H,8H2.
What are the key properties of 4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline?
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline has a molecular weight of 341.59 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 14952985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).