2-bromo-3,4-dimethyl-6-nitroaniline

C8H9BrN2O2 — CID 50998217

IUPAC2-bromo-3,4-dimethyl-6-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(N)c(Br)c1C
InChIInChI=1S/C8H9BrN2O2/c1-4-3-6(11(12)13)8(10)7(9)5(4)2/h3H,10H2,1-2H3
InChIKeyRQBXDAJHWRFLQL-UHFFFAOYSA-N
MW245.08 g/mol
LogP2.56
Rot. Bonds1

About 2-bromo-3,4-dimethyl-6-nitroaniline

2-bromo-3,4-dimethyl-6-nitroaniline (PubChem CID 50998217) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 2-bromo-3,4-dimethyl-6-nitroaniline.

Molecular Properties

Compound Name2-bromo-3,4-dimethyl-6-nitroaniline
PubChem CID50998217
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name2-bromo-3,4-dimethyl-6-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(N)c(Br)c1C
InChIInChI=1S/C8H9BrN2O2/c1-4-3-6(11(12)13)8(10)7(9)5(4)2/h3H,10H2,1-2H3
InChIKeyRQBXDAJHWRFLQL-UHFFFAOYSA-N
XLogP2.56
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 52.56
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-3,4-dimethyl-6-nitroaniline?
The IUPAC name of 2-bromo-3,4-dimethyl-6-nitroaniline (CID 50998217) is 2-bromo-3,4-dimethyl-6-nitroaniline.
What is the SMILES notation for 2-bromo-3,4-dimethyl-6-nitroaniline?
The canonical SMILES for 2-bromo-3,4-dimethyl-6-nitroaniline is Cc1cc([N+](=O)[O-])c(N)c(Br)c1C.
What is the InChIKey of 2-bromo-3,4-dimethyl-6-nitroaniline?
The InChIKey is RQBXDAJHWRFLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-4-3-6(11(12)13)8(10)7(9)5(4)2/h3H,10H2,1-2H3.
What are the key properties of 2-bromo-3,4-dimethyl-6-nitroaniline?
2-bromo-3,4-dimethyl-6-nitroaniline has a molecular weight of 245.08 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4-dimethyl-6-nitroaniline is sourced from PubChem (CID 50998217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).