4,5-dibromo-N,N,2-trimethyl-3-nitroaniline

C9H10Br2N2O2 — CID 22712331

IUPAC4,5-dibromo-N,N,2-trimethyl-3-nitroaniline
SMILESCc1c(N(C)C)cc(Br)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C9H10Br2N2O2/c1-5-7(12(2)3)4-6(10)8(11)9(5)13(14)15/h4H,1-3H3
InChIKeyKJLMIEZIVABUGA-UHFFFAOYSA-N
MW338.00 g/mol
LogP3.49
Rot. Bonds2

About 4,5-dibromo-N,N,2-trimethyl-3-nitroaniline

4,5-dibromo-N,N,2-trimethyl-3-nitroaniline (PubChem CID 22712331) has the molecular formula C9H10Br2N2O2 and a molecular weight of 338.00 g/mol. Its IUPAC name is 4,5-dibromo-N,N,2-trimethyl-3-nitroaniline.

Molecular Properties

Compound Name4,5-dibromo-N,N,2-trimethyl-3-nitroaniline
PubChem CID22712331
Molecular FormulaC9H10Br2N2O2
Molecular Weight338.00 g/mol
Exact Mass335.91
IUPAC Name4,5-dibromo-N,N,2-trimethyl-3-nitroaniline
SMILESCc1c(N(C)C)cc(Br)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C9H10Br2N2O2/c1-5-7(12(2)3)4-6(10)8(11)9(5)13(14)15/h4H,1-3H3
InChIKeyKJLMIEZIVABUGA-UHFFFAOYSA-N
XLogP3.49
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.00
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N,N,4-trimethyl-2-nitroaniline
CID 131143954
4-bromo-N,N,2-trimethyl-5-nitroaniline
CID 118834303
2-(3,4-dibromo-2,6-dinitrophenyl)-1,1-dimethylhydrazine
CID 13101294
N-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide
CID 163387572
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
5,6-dibromo-2-methyl-4-nitro-1H-benzimidazole
CID 10782983
1,2,4-tribromo-3-nitrobenzene
CID 118837685
4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131860998
4-bromo-2,5-dimethyl-3-nitrobenzoic acid
CID 89052695
2-bromo-3,5-dimethyl-4-nitroaniline
CID 139035534
5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde
CID 7172106
4-bromo-6-fluoro-3-methyl-2-nitroaniline
CID 130562796

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N,N,2-trimethyl-3-nitroaniline?
The IUPAC name of 4,5-dibromo-N,N,2-trimethyl-3-nitroaniline (CID 22712331) is 4,5-dibromo-N,N,2-trimethyl-3-nitroaniline.
What is the SMILES notation for 4,5-dibromo-N,N,2-trimethyl-3-nitroaniline?
The canonical SMILES for 4,5-dibromo-N,N,2-trimethyl-3-nitroaniline is Cc1c(N(C)C)cc(Br)c(Br)c1[N+](=O)[O-].
What is the InChIKey of 4,5-dibromo-N,N,2-trimethyl-3-nitroaniline?
The InChIKey is KJLMIEZIVABUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2N2O2/c1-5-7(12(2)3)4-6(10)8(11)9(5)13(14)15/h4H,1-3H3.
What are the key properties of 4,5-dibromo-N,N,2-trimethyl-3-nitroaniline?
4,5-dibromo-N,N,2-trimethyl-3-nitroaniline has a molecular weight of 338.00 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N,N,2-trimethyl-3-nitroaniline is sourced from PubChem (CID 22712331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).