2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline

C14H12Br2N2O3 — CID 43790254

IUPAC2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
SMILESCOc1ccc(CNc2ccc([N+](=O)[O-])cc2Br)cc1Br
InChIInChI=1S/C14H12Br2N2O3/c1-21-14-5-2-9(6-12(14)16)8-17-13-4-3-10(18(19)20)7-11(13)15/h2-7,17H,8H2,1H3
InChIKeyDZIVLTNMGCTSIM-UHFFFAOYSA-N
MW416.07 g/mol
LogP4.74
Rot. Bonds5

About 2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline

2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline (PubChem CID 43790254) has the molecular formula C14H12Br2N2O3 and a molecular weight of 416.07 g/mol. Its IUPAC name is 2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
PubChem CID43790254
Molecular FormulaC14H12Br2N2O3
Molecular Weight416.07 g/mol
Exact Mass413.92
IUPAC Name2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
SMILESCOc1ccc(CNc2ccc([N+](=O)[O-])cc2Br)cc1Br
InChIInChI=1S/C14H12Br2N2O3/c1-21-14-5-2-9(6-12(14)16)8-17-13-4-3-10(18(19)20)7-11(13)15/h2-7,17H,8H2,1H3
InChIKeyDZIVLTNMGCTSIM-UHFFFAOYSA-N
XLogP4.74
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.07
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254
N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 66474007
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline
CID 43785461
2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
CID 43742335
4-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310257
5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol
CID 60964784
2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
CID 86938923
2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline
CID 43785645

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline (CID 43790254) is 2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline is COc1ccc(CNc2ccc([N+](=O)[O-])cc2Br)cc1Br.
What is the InChIKey of 2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline?
The InChIKey is DZIVLTNMGCTSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O3/c1-21-14-5-2-9(6-12(14)16)8-17-13-4-3-10(18(19)20)7-11(13)15/h2-7,17H,8H2,1H3.
What are the key properties of 2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline?
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline has a molecular weight of 416.07 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 43790254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).