N-bromo-3-methylsulfanyl-2-nitroaniline

C7H7BrN2O2S — CID 174883313

IUPACN-bromo-3-methylsulfanyl-2-nitroaniline
SMILESCSc1cccc(NBr)c1[N+](=O)[O-]
InChIInChI=1S/C7H7BrN2O2S/c1-13-6-4-2-3-5(9-8)7(6)10(11)12/h2-4,9H,1H3
InChIKeyUVIKNOUEIYDBMI-UHFFFAOYSA-N
MW263.12 g/mol
LogP3.04
Rot. Bonds3

About N-bromo-3-methylsulfanyl-2-nitroaniline

N-bromo-3-methylsulfanyl-2-nitroaniline (PubChem CID 174883313) has the molecular formula C7H7BrN2O2S and a molecular weight of 263.12 g/mol. Its IUPAC name is N-bromo-3-methylsulfanyl-2-nitroaniline.

Molecular Properties

Compound NameN-bromo-3-methylsulfanyl-2-nitroaniline
PubChem CID174883313
Molecular FormulaC7H7BrN2O2S
Molecular Weight263.12 g/mol
Exact Mass261.94
IUPAC NameN-bromo-3-methylsulfanyl-2-nitroaniline
SMILESCSc1cccc(NBr)c1[N+](=O)[O-]
InChIInChI=1S/C7H7BrN2O2S/c1-13-6-4-2-3-5(9-8)7(6)10(11)12/h2-4,9H,1H3
InChIKeyUVIKNOUEIYDBMI-UHFFFAOYSA-N
XLogP3.04
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645666
3-hydrazinyl-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107647332
3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645657
N-methyl-2-nitro-3-phenylsulfanylaniline
CID 80887578
3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide
CID 79836155
3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline
CID 80887452
N-ethyl-2-nitro-3-phenylsulfanylaniline
CID 80886937
1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene
CID 113458813
2-methylsulfanyl-1-nitronaphthalene
CID 13221798
3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline
CID 80888370
(3-butan-2-ylsulfanyl-2-nitrophenyl)hydrazine
CID 80925330
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
CID 115384361

Frequently Asked Questions

What is the IUPAC name of N-bromo-3-methylsulfanyl-2-nitroaniline?
The IUPAC name of N-bromo-3-methylsulfanyl-2-nitroaniline (CID 174883313) is N-bromo-3-methylsulfanyl-2-nitroaniline.
What is the SMILES notation for N-bromo-3-methylsulfanyl-2-nitroaniline?
The canonical SMILES for N-bromo-3-methylsulfanyl-2-nitroaniline is CSc1cccc(NBr)c1[N+](=O)[O-].
What is the InChIKey of N-bromo-3-methylsulfanyl-2-nitroaniline?
The InChIKey is UVIKNOUEIYDBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2S/c1-13-6-4-2-3-5(9-8)7(6)10(11)12/h2-4,9H,1H3.
What are the key properties of N-bromo-3-methylsulfanyl-2-nitroaniline?
N-bromo-3-methylsulfanyl-2-nitroaniline has a molecular weight of 263.12 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-3-methylsulfanyl-2-nitroaniline is sourced from PubChem (CID 174883313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).