2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline

C13H10BrN3O4 — CID 43742189

IUPAC2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C13H10BrN3O4/c14-11-7-10(16(18)19)5-6-12(11)15-8-9-3-1-2-4-13(9)17(20)21/h1-7,15H,8H2
InChIKeyYBXOSJGTPNWHON-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.88
Rot. Bonds5

About 2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline

2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline (PubChem CID 43742189) has the molecular formula C13H10BrN3O4 and a molecular weight of 352.14 g/mol. Its IUPAC name is 2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
PubChem CID43742189
Molecular FormulaC13H10BrN3O4
Molecular Weight352.14 g/mol
Exact Mass350.99
IUPAC Name2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C13H10BrN3O4/c14-11-7-10(16(18)19)5-6-12(11)15-8-9-3-1-2-4-13(9)17(20)21/h1-7,15H,8H2
InChIKeyYBXOSJGTPNWHON-UHFFFAOYSA-N
XLogP3.88
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline
CID 43742230
N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
CID 60792155
2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
CID 43742260
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
CID 114381168
2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
CID 43742335
5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 43555271
2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile
CID 60791049
4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28596634
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline?
The IUPAC name of 2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline (CID 43742189) is 2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline?
The canonical SMILES for 2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline is O=[N+]([O-])c1ccc(NCc2ccccc2[N+](=O)[O-])c(Br)c1.
What is the InChIKey of 2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline?
The InChIKey is YBXOSJGTPNWHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O4/c14-11-7-10(16(18)19)5-6-12(11)15-8-9-3-1-2-4-13(9)17(20)21/h1-7,15H,8H2.
What are the key properties of 2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline?
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline has a molecular weight of 352.14 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 43742189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).