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

C13H10Br2N2O2 — CID 24902998

IUPAC5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Br)cc1NCc1ccc(Br)cc1
InChIInChI=1S/C13H10Br2N2O2/c14-10-3-1-9(2-4-10)8-16-12-7-11(15)5-6-13(12)17(18)19/h1-7,16H,8H2
InChIKeyBKZTZRCKHNNIOZ-UHFFFAOYSA-N
MW386.04 g/mol
LogP4.73
Rot. Bonds4

About 5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline

5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline (PubChem CID 24902998) has the molecular formula C13H10Br2N2O2 and a molecular weight of 386.04 g/mol. Its IUPAC name is 5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
PubChem CID24902998
Molecular FormulaC13H10Br2N2O2
Molecular Weight386.04 g/mol
Exact Mass383.91
IUPAC Name5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Br)cc1NCc1ccc(Br)cc1
InChIInChI=1S/C13H10Br2N2O2/c14-10-3-1-9(2-4-10)8-16-12-7-11(15)5-6-13(12)17(18)19/h1-7,16H,8H2
InChIKeyBKZTZRCKHNNIOZ-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

N-[(4-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376062
5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline
CID 24903008
5-bromo-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 65343552
5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline
CID 105358180
N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
CID 116650434
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43686252
4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde
CID 83104093
4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile
CID 107797243
N-[(3-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707323
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106832706

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline?
The IUPAC name of 5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline (CID 24902998) is 5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline?
The canonical SMILES for 5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline is O=[N+]([O-])c1ccc(Br)cc1NCc1ccc(Br)cc1.
What is the InChIKey of 5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline?
The InChIKey is BKZTZRCKHNNIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O2/c14-10-3-1-9(2-4-10)8-16-12-7-11(15)5-6-13(12)17(18)19/h1-7,16H,8H2.
What are the key properties of 5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline?
5-bromo-N-[(4-bromophenyl)methyl]-2-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 5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 24902998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).