N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline

C13H9BrCl2N2O2 — CID 43758693

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline
SMILESO=[N+]([O-])c1cc(CNc2ccc(Cl)cc2Cl)ccc1Br
InChIInChI=1S/C13H9BrCl2N2O2/c14-10-3-1-8(5-13(10)18(19)20)7-17-12-4-2-9(15)6-11(12)16/h1-6,17H,7H2
InChIKeyBZHDUVVDRIFXNM-UHFFFAOYSA-N
MW376.04 g/mol
LogP5.28
Rot. Bonds4

About N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline

N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline (PubChem CID 43758693) has the molecular formula C13H9BrCl2N2O2 and a molecular weight of 376.04 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline
PubChem CID43758693
Molecular FormulaC13H9BrCl2N2O2
Molecular Weight376.04 g/mol
Exact Mass373.92
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline
SMILESO=[N+]([O-])c1cc(CNc2ccc(Cl)cc2Cl)ccc1Br
InChIInChI=1S/C13H9BrCl2N2O2/c14-10-3-1-8(5-13(10)18(19)20)7-17-12-4-2-9(15)6-11(12)16/h1-6,17H,7H2
InChIKeyBZHDUVVDRIFXNM-UHFFFAOYSA-N
XLogP5.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.04
LogP ≤ 55.28
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-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 107789015
N-[(4-bromo-3-nitrophenyl)methyl]-2,4,5-trifluoroaniline
CID 62816584
N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline
CID 43763322
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline
CID 107635221
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
CID 43686072
5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
CID 115558116
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline
CID 43764517

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline (CID 43758693) is N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline is O=[N+]([O-])c1cc(CNc2ccc(Cl)cc2Cl)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline?
The InChIKey is BZHDUVVDRIFXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2N2O2/c14-10-3-1-8(5-13(10)18(19)20)7-17-12-4-2-9(15)6-11(12)16/h1-6,17H,7H2.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline?
N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline has a molecular weight of 376.04 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline is sourced from PubChem (CID 43758693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).