4-bromo-N,N,2-trimethyl-5-nitroaniline

C9H11BrN2O2 — CID 118834303

IUPAC4-bromo-N,N,2-trimethyl-5-nitroaniline
SMILESCc1cc(Br)c([N+](=O)[O-])cc1N(C)C
InChIInChI=1S/C9H11BrN2O2/c1-6-4-7(10)9(12(13)14)5-8(6)11(2)3/h4-5H,1-3H3
InChIKeyBAWMUMCSINLUOA-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.73
Rot. Bonds2

About 4-bromo-N,N,2-trimethyl-5-nitroaniline

4-bromo-N,N,2-trimethyl-5-nitroaniline (PubChem CID 118834303) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is 4-bromo-N,N,2-trimethyl-5-nitroaniline.

Molecular Properties

Compound Name4-bromo-N,N,2-trimethyl-5-nitroaniline
PubChem CID118834303
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name4-bromo-N,N,2-trimethyl-5-nitroaniline
SMILESCc1cc(Br)c([N+](=O)[O-])cc1N(C)C
InChIInChI=1S/C9H11BrN2O2/c1-6-4-7(10)9(12(13)14)5-8(6)11(2)3/h4-5H,1-3H3
InChIKeyBAWMUMCSINLUOA-UHFFFAOYSA-N
XLogP2.73
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.73
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-2-methyl-5-nitrobenzaldehyde
CID 22931299
1-N,1-N,3-N,3-N,4,6-hexamethylbenzene-1,3-diamine;2,4,6-trinitrophenol
CID 154879165
1-bromo-2,4,5-trinitrobenzene
CID 13333986
4,5-dibromo-N,N,2-trimethyl-3-nitroaniline
CID 22712331
N-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide
CID 163387572
2-(4-bromo-2-methyl-5-nitrophenyl)furan
CID 168525004
1-bromo-4,5-diiodo-2-nitrobenzene
CID 11503393
N,N,2-trimethyl-5-nitropyridin-4-amine
CID 70227740
2-bromo-4-chloro-N,N-dimethyl-6-nitroaniline
CID 50879556
1,5-dibromo-2-chloro-4-nitrobenzene
CID 154213219
3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene
CID 130836892

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N,2-trimethyl-5-nitroaniline?
The IUPAC name of 4-bromo-N,N,2-trimethyl-5-nitroaniline (CID 118834303) is 4-bromo-N,N,2-trimethyl-5-nitroaniline.
What is the SMILES notation for 4-bromo-N,N,2-trimethyl-5-nitroaniline?
The canonical SMILES for 4-bromo-N,N,2-trimethyl-5-nitroaniline is Cc1cc(Br)c([N+](=O)[O-])cc1N(C)C.
What is the InChIKey of 4-bromo-N,N,2-trimethyl-5-nitroaniline?
The InChIKey is BAWMUMCSINLUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-6-4-7(10)9(12(13)14)5-8(6)11(2)3/h4-5H,1-3H3.
What are the key properties of 4-bromo-N,N,2-trimethyl-5-nitroaniline?
4-bromo-N,N,2-trimethyl-5-nitroaniline has a molecular weight of 259.10 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N,2-trimethyl-5-nitroaniline is sourced from PubChem (CID 118834303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).