2-bromo-4-methyl-6-nitroaniline

C7H7BrN2O2 — CID 2775306

IUPAC2-bromo-4-methyl-6-nitroaniline
SMILESCc1cc(Br)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7BrN2O2/c1-4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,9H2,1H3
InChIKeyVFPKZASVVCBVMG-UHFFFAOYSA-N
MW231.05 g/mol
LogP2.25
Rot. Bonds1

About 2-bromo-4-methyl-6-nitroaniline

2-bromo-4-methyl-6-nitroaniline (PubChem CID 2775306) has the molecular formula C7H7BrN2O2 and a molecular weight of 231.05 g/mol. Its IUPAC name is 2-bromo-4-methyl-6-nitroaniline.

Molecular Properties

Compound Name2-bromo-4-methyl-6-nitroaniline
PubChem CID2775306
Molecular FormulaC7H7BrN2O2
Molecular Weight231.05 g/mol
Exact Mass229.97
IUPAC Name2-bromo-4-methyl-6-nitroaniline
SMILESCc1cc(Br)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7BrN2O2/c1-4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,9H2,1H3
InChIKeyVFPKZASVVCBVMG-UHFFFAOYSA-N
XLogP2.25
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-6-nitroaniline?
The IUPAC name of 2-bromo-4-methyl-6-nitroaniline (CID 2775306) is 2-bromo-4-methyl-6-nitroaniline.
What is the SMILES notation for 2-bromo-4-methyl-6-nitroaniline?
The canonical SMILES for 2-bromo-4-methyl-6-nitroaniline is Cc1cc(Br)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-bromo-4-methyl-6-nitroaniline?
The InChIKey is VFPKZASVVCBVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2/c1-4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,9H2,1H3.
What are the key properties of 2-bromo-4-methyl-6-nitroaniline?
2-bromo-4-methyl-6-nitroaniline has a molecular weight of 231.05 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-6-nitroaniline is sourced from PubChem (CID 2775306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).