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

C8H9BrN2O2 — CID 5197660

IUPAC3-bromo-2,4-dimethyl-6-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(N)c(C)c1Br
InChIInChI=1S/C8H9BrN2O2/c1-4-3-6(11(12)13)8(10)5(2)7(4)9/h3H,10H2,1-2H3
InChIKeyOMTDZBNEPGXCNC-UHFFFAOYSA-N
MW245.08 g/mol
LogP2.56
Rot. Bonds1

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

3-bromo-2,4-dimethyl-6-nitroaniline (PubChem CID 5197660) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 3-bromo-2,4-dimethyl-6-nitroaniline.

Molecular Properties

Compound Name3-bromo-2,4-dimethyl-6-nitroaniline
PubChem CID5197660
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name3-bromo-2,4-dimethyl-6-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(N)c(C)c1Br
InChIInChI=1S/C8H9BrN2O2/c1-4-3-6(11(12)13)8(10)5(2)7(4)9/h3H,10H2,1-2H3
InChIKeyOMTDZBNEPGXCNC-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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Related Compounds

6-bromo-2,3-dimethyl-4-nitroaniline
CID 71650966
1-bromo-2-methyl-4-nitronaphthalene
CID 121218286
3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline
CID 89226929
4-methyl-3,5-dinitroaniline
CID 29574
2-bromo-3,5-dimethyl-4-nitroaniline
CID 139035534
4-methylsulfonyl-2,6-dinitroaniline
CID 3715196
methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate
CID 154623704
3-methyl-6-nitrobenzene-1,2-diamine
CID 54544550
5-bromo-4-methyl-2-nitrophenol
CID 82184524
1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine
CID 168513229
4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131860998
3-ethyl-6-methyl-2,4-dinitroaniline
CID 12051205

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,4-dimethyl-6-nitroaniline?
The IUPAC name of 3-bromo-2,4-dimethyl-6-nitroaniline (CID 5197660) is 3-bromo-2,4-dimethyl-6-nitroaniline.
What is the SMILES notation for 3-bromo-2,4-dimethyl-6-nitroaniline?
The canonical SMILES for 3-bromo-2,4-dimethyl-6-nitroaniline is Cc1cc([N+](=O)[O-])c(N)c(C)c1Br.
What is the InChIKey of 3-bromo-2,4-dimethyl-6-nitroaniline?
The InChIKey is OMTDZBNEPGXCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-4-3-6(11(12)13)8(10)5(2)7(4)9/h3H,10H2,1-2H3.
What are the key properties of 3-bromo-2,4-dimethyl-6-nitroaniline?
3-bromo-2,4-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 3-bromo-2,4-dimethyl-6-nitroaniline is sourced from PubChem (CID 5197660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).