2-(4-bromophenyl)sulfanyl-4-nitroaniline

C12H9BrN2O2S — CID 71505418

IUPAC2-(4-bromophenyl)sulfanyl-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1Sc1ccc(Br)cc1
InChIInChI=1S/C12H9BrN2O2S/c13-8-1-4-10(5-2-8)18-12-7-9(15(16)17)3-6-11(12)14/h1-7H,14H2
InChIKeyBDSNXYPGZXLHKB-UHFFFAOYSA-N
MW325.19 g/mol
LogP4.09
Rot. Bonds3

About 2-(4-bromophenyl)sulfanyl-4-nitroaniline

2-(4-bromophenyl)sulfanyl-4-nitroaniline (PubChem CID 71505418) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-4-nitroaniline.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-4-nitroaniline
PubChem CID71505418
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name2-(4-bromophenyl)sulfanyl-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1Sc1ccc(Br)cc1
InChIInChI=1S/C12H9BrN2O2S/c13-8-1-4-10(5-2-8)18-12-7-9(15(16)17)3-6-11(12)14/h1-7H,14H2
InChIKeyBDSNXYPGZXLHKB-UHFFFAOYSA-N
XLogP4.09
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
3-(4-bromophenyl)sulfanyl-5-nitroaniline
CID 80893175
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878905
2,4-dinitro-6-phenylsulfanylaniline
CID 11066228
2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene
CID 91877763
4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 79524837
1-bromo-4-nitrobenzene;ethane
CID 91498714
4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
CID 9283449
2-(2-bromophenyl)sulfanyl-5-nitroaniline
CID 62508141
N-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine
CID 63807291

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-4-nitroaniline?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-4-nitroaniline (CID 71505418) is 2-(4-bromophenyl)sulfanyl-4-nitroaniline.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-4-nitroaniline?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-4-nitroaniline is Nc1ccc([N+](=O)[O-])cc1Sc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-4-nitroaniline?
The InChIKey is BDSNXYPGZXLHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c13-8-1-4-10(5-2-8)18-12-7-9(15(16)17)3-6-11(12)14/h1-7H,14H2.
What are the key properties of 2-(4-bromophenyl)sulfanyl-4-nitroaniline?
2-(4-bromophenyl)sulfanyl-4-nitroaniline has a molecular weight of 325.19 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-4-nitroaniline is sourced from PubChem (CID 71505418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).