4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline

C13H10BrClN2O2 — CID 79767302

IUPAC4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ccc(Cl)cc2)ccc1Br
InChIInChI=1S/C13H10BrClN2O2/c14-12-6-5-11(7-13(12)17(18)19)16-8-9-1-3-10(15)4-2-9/h1-7,16H,8H2
InChIKeyLSAZVMFKXDSVFI-UHFFFAOYSA-N
MW341.59 g/mol
LogP4.62
Rot. Bonds4

About 4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline

4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline (PubChem CID 79767302) has the molecular formula C13H10BrClN2O2 and a molecular weight of 341.59 g/mol. Its IUPAC name is 4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
PubChem CID79767302
Molecular FormulaC13H10BrClN2O2
Molecular Weight341.59 g/mol
Exact Mass339.96
IUPAC Name4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ccc(Cl)cc2)ccc1Br
InChIInChI=1S/C13H10BrClN2O2/c14-12-6-5-11(7-13(12)17(18)19)16-8-9-1-3-10(15)4-2-9/h1-7,16H,8H2
InChIKeyLSAZVMFKXDSVFI-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

4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
4-bromo-N-[(3-chlorophenyl)methyl]-3-nitroaniline
CID 79768308
4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 134090018
4-bromo-N-(furan-3-ylmethyl)-3-nitroaniline
CID 79768212
4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol
CID 64794278
3-bromo-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 82864277
N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline
CID 43758693
4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline
CID 79753179
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
CID 79768219
3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline?
The IUPAC name of 4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline (CID 79767302) is 4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline?
The canonical SMILES for 4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline is O=[N+]([O-])c1cc(NCc2ccc(Cl)cc2)ccc1Br.
What is the InChIKey of 4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline?
The InChIKey is LSAZVMFKXDSVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2/c14-12-6-5-11(7-13(12)17(18)19)16-8-9-1-3-10(15)4-2-9/h1-7,16H,8H2.
What are the key properties of 4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline?
4-bromo-N-[(4-chlorophenyl)methyl]-3-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]-3-nitroaniline is sourced from PubChem (CID 79767302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).