2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline

C13H10BrClN2O2 — CID 81264262

IUPAC2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2cc(Cl)ccc2Br)c1
InChIInChI=1S/C13H10BrClN2O2/c14-12-5-4-10(15)7-13(12)16-8-9-2-1-3-11(6-9)17(18)19/h1-7,16H,8H2
InChIKeyVGFJVFRYVIPBBS-UHFFFAOYSA-N
MW341.59 g/mol
LogP4.62
Rot. Bonds4

About 2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline

2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline (PubChem CID 81264262) has the molecular formula C13H10BrClN2O2 and a molecular weight of 341.59 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline
PubChem CID81264262
Molecular FormulaC13H10BrClN2O2
Molecular Weight341.59 g/mol
Exact Mass339.96
IUPAC Name2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2cc(Cl)ccc2Br)c1
InChIInChI=1S/C13H10BrClN2O2/c14-12-5-4-10(15)7-13(12)16-8-9-2-1-3-11(6-9)17(18)19/h1-7,16H,8H2
InChIKeyVGFJVFRYVIPBBS-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-[(2-bromo-5-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 66160947
N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 103581646
4-bromo-2-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28574693
3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 115650290
N-[(3,4-dibromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115693133
N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115762160
2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 81271060
2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline
CID 81280840
2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28878908
N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 43425365
3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline
CID 61165980
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline (CID 81264262) is 2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cccc(CNc2cc(Cl)ccc2Br)c1.
What is the InChIKey of 2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline?
The InChIKey is VGFJVFRYVIPBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2/c14-12-5-4-10(15)7-13(12)16-8-9-2-1-3-11(6-9)17(18)19/h1-7,16H,8H2.
What are the key properties of 2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline?
2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline 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 2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 81264262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).