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

C8H9BrN2O2 — CID 71650966

IUPAC6-bromo-2,3-dimethyl-4-nitroaniline
SMILESCc1c([N+](=O)[O-])cc(Br)c(N)c1C
InChIInChI=1S/C8H9BrN2O2/c1-4-5(2)8(10)6(9)3-7(4)11(12)13/h3H,10H2,1-2H3
InChIKeySACJHENIOITGGB-UHFFFAOYSA-N
MW245.08 g/mol
LogP2.56
Rot. Bonds1

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

6-bromo-2,3-dimethyl-4-nitroaniline (PubChem CID 71650966) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 6-bromo-2,3-dimethyl-4-nitroaniline.

Molecular Properties

Compound Name6-bromo-2,3-dimethyl-4-nitroaniline
PubChem CID71650966
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name6-bromo-2,3-dimethyl-4-nitroaniline
SMILESCc1c([N+](=O)[O-])cc(Br)c(N)c1C
InChIInChI=1S/C8H9BrN2O2/c1-4-5(2)8(10)6(9)3-7(4)11(12)13/h3H,10H2,1-2H3
InChIKeySACJHENIOITGGB-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

3-bromo-2,4-dimethyl-6-nitroaniline
CID 5197660
4-methyl-3,5-dinitroaniline
CID 29574
2,6-dibromo-3-methyl-4-nitrophenol
CID 2769633
4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline
CID 156905294
1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene
CID 169354663
1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene
CID 130140692
4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131860998
4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline
CID 10757604
1-bromo-2,4,5-trinitrobenzene
CID 13333986
4-methylsulfonyl-2,6-dinitroaniline
CID 3715196
methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate
CID 154623704
4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330079

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3-dimethyl-4-nitroaniline?
The IUPAC name of 6-bromo-2,3-dimethyl-4-nitroaniline (CID 71650966) is 6-bromo-2,3-dimethyl-4-nitroaniline.
What is the SMILES notation for 6-bromo-2,3-dimethyl-4-nitroaniline?
The canonical SMILES for 6-bromo-2,3-dimethyl-4-nitroaniline is Cc1c([N+](=O)[O-])cc(Br)c(N)c1C.
What is the InChIKey of 6-bromo-2,3-dimethyl-4-nitroaniline?
The InChIKey is SACJHENIOITGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-4-5(2)8(10)6(9)3-7(4)11(12)13/h3H,10H2,1-2H3.
What are the key properties of 6-bromo-2,3-dimethyl-4-nitroaniline?
6-bromo-2,3-dimethyl-4-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 6-bromo-2,3-dimethyl-4-nitroaniline is sourced from PubChem (CID 71650966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).