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

C13H10Br2N2O2 — CID 43742303

IUPAC2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2Br)c(Br)c1
InChIInChI=1S/C13H10Br2N2O2/c14-11-4-2-1-3-9(11)8-16-13-6-5-10(17(18)19)7-12(13)15/h1-7,16H,8H2
InChIKeyKTPYHBAVYZBYDD-UHFFFAOYSA-N
MW386.04 g/mol
LogP4.73
Rot. Bonds4

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

2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline (PubChem CID 43742303) has the molecular formula C13H10Br2N2O2 and a molecular weight of 386.04 g/mol. Its IUPAC name is 2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
PubChem CID43742303
Molecular FormulaC13H10Br2N2O2
Molecular Weight386.04 g/mol
Exact Mass383.91
IUPAC Name2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2Br)c(Br)c1
InChIInChI=1S/C13H10Br2N2O2/c14-11-4-2-1-3-9(11)8-16-13-6-5-10(17(18)19)7-12(13)15/h1-7,16H,8H2
InChIKeyKTPYHBAVYZBYDD-UHFFFAOYSA-N
XLogP4.73
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.04
LogP ≤ 54.73
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

2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
CID 60792155
2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline
CID 43742230
N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43425349
2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile
CID 60791049
2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
CID 43742260
2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
CID 43742335
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
N-[(2-bromo-4-nitrophenyl)methyl]-2,3-dichloroaniline
CID 60791051
2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline
CID 43683133

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline (CID 43742303) is 2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2ccccc2Br)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline?
The InChIKey is KTPYHBAVYZBYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O2/c14-11-4-2-1-3-9(11)8-16-13-6-5-10(17(18)19)7-12(13)15/h1-7,16H,8H2.
What are the key properties of 2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline?
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline has a molecular weight of 386.04 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 43742303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).