2-bromo-3,5-dimethyl-4-nitroaniline

C8H9BrN2O2 — CID 139035534

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

About 2-bromo-3,5-dimethyl-4-nitroaniline

2-bromo-3,5-dimethyl-4-nitroaniline (PubChem CID 139035534) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 2-bromo-3,5-dimethyl-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-3,5-dimethyl-4-nitroaniline
PubChem CID139035534
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name2-bromo-3,5-dimethyl-4-nitroaniline
SMILESCc1cc(N)c(Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H9BrN2O2/c1-4-3-6(10)7(9)5(2)8(4)11(12)13/h3H,10H2,1-2H3
InChIKeyMIUYXRJKQDUWOU-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

1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
2,4,5-trimethyl-3-nitroaniline
CID 826113
3-bromo-2,4-dimethyl-6-nitroaniline
CID 5197660
4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131860998
(2,4,6-trimethyl-3-nitrophenyl)hydrazine
CID 21431975
1-(3-amino-5-methyl-4-nitrophenyl)ethanone
CID 171023644
4-bromo-6-fluoro-3-methyl-2-nitroaniline
CID 130562796
5-bromo-4-methyl-3-nitropyridin-2-amine;ethane
CID 143994172
6-bromo-2,3-dimethyl-4-nitroaniline
CID 71650966
3-chloro-5-methyl-4-nitroaniline
CID 130951026
3-bromo-6-methyl-2-nitroaniline
CID 84726344
4-bromo-2,5-dimethyl-3-nitrobenzoic acid
CID 89052695

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,5-dimethyl-4-nitroaniline?
The IUPAC name of 2-bromo-3,5-dimethyl-4-nitroaniline (CID 139035534) is 2-bromo-3,5-dimethyl-4-nitroaniline.
What is the SMILES notation for 2-bromo-3,5-dimethyl-4-nitroaniline?
The canonical SMILES for 2-bromo-3,5-dimethyl-4-nitroaniline is Cc1cc(N)c(Br)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-bromo-3,5-dimethyl-4-nitroaniline?
The InChIKey is MIUYXRJKQDUWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-4-3-6(10)7(9)5(2)8(4)11(12)13/h3H,10H2,1-2H3.
What are the key properties of 2-bromo-3,5-dimethyl-4-nitroaniline?
2-bromo-3,5-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 2-bromo-3,5-dimethyl-4-nitroaniline is sourced from PubChem (CID 139035534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).