4-bromo-2-methoxy-6-nitroaniline

C7H7BrN2O3 — CID 50879056

IUPAC4-bromo-2-methoxy-6-nitroaniline
SMILESCOc1cc(Br)cc([N+](=O)[O-])c1N
InChIInChI=1S/C7H7BrN2O3/c1-13-6-3-4(8)2-5(7(6)9)10(11)12/h2-3H,9H2,1H3
InChIKeyOFIIFSJGHGCQHO-UHFFFAOYSA-N
MW247.05 g/mol
LogP1.95
Rot. Bonds2

About 4-bromo-2-methoxy-6-nitroaniline

4-bromo-2-methoxy-6-nitroaniline (PubChem CID 50879056) has the molecular formula C7H7BrN2O3 and a molecular weight of 247.05 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-nitroaniline.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-nitroaniline
PubChem CID50879056
Molecular FormulaC7H7BrN2O3
Molecular Weight247.05 g/mol
Exact Mass245.96
IUPAC Name4-bromo-2-methoxy-6-nitroaniline
SMILESCOc1cc(Br)cc([N+](=O)[O-])c1N
InChIInChI=1S/C7H7BrN2O3/c1-13-6-3-4(8)2-5(7(6)9)10(11)12/h2-3H,9H2,1H3
InChIKeyOFIIFSJGHGCQHO-UHFFFAOYSA-N
XLogP1.95
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.05
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-methoxy-6-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

3-Methoxy-2-nitroaniline
CID 10464700
1-Methoxy-2,3-dinitrobenzene
CID 242825
6-Nitro-o-anisidine
CID 85491
2-Bromo-5-nitroanisole
CID 101293
3-Bromo-4-methoxy-6-nitroaniline
CID 244156
5-Bromo-2-nitroanisole
CID 11746490
1-Bromo-3-methoxy-5-nitrobenzene
CID 12299076
4-Amino-3-bromo-5-nitroanisole
CID 21938204
1-Bromo-2,5-dimethoxy-3-nitrobenzene
CID 3016927
1-Methoxy-3-nitro-2-nitrosobenzene
CID 385988
4-Bromo-5-methoxy-2-nitroaniline
CID 10800477
1-Bromo-3-(difluoromethoxy)-5-nitrobenzene
CID 67053560

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-nitroaniline?
The IUPAC name of 4-bromo-2-methoxy-6-nitroaniline (CID 50879056) is 4-bromo-2-methoxy-6-nitroaniline.
What is the SMILES notation for 4-bromo-2-methoxy-6-nitroaniline?
The canonical SMILES for 4-bromo-2-methoxy-6-nitroaniline is COc1cc(Br)cc([N+](=O)[O-])c1N.
What is the InChIKey of 4-bromo-2-methoxy-6-nitroaniline?
The InChIKey is OFIIFSJGHGCQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3/c1-13-6-3-4(8)2-5(7(6)9)10(11)12/h2-3H,9H2,1H3.
What are the key properties of 4-bromo-2-methoxy-6-nitroaniline?
4-bromo-2-methoxy-6-nitroaniline has a molecular weight of 247.05 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-nitroaniline is sourced from PubChem (CID 50879056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).