2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline

C11H8BrN3O4S — CID 60812585

IUPAC2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(NCc2csc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C11H8BrN3O4S/c12-9-4-8(14(16)17)1-2-10(9)13-5-7-3-11(15(18)19)20-6-7/h1-4,6,13H,5H2
InChIKeyDJGFOGOLGCRSCL-UHFFFAOYSA-N
MW358.17 g/mol
LogP3.94
Rot. Bonds5

About 2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline

2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline (PubChem CID 60812585) has the molecular formula C11H8BrN3O4S and a molecular weight of 358.17 g/mol. Its IUPAC name is 2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
PubChem CID60812585
Molecular FormulaC11H8BrN3O4S
Molecular Weight358.17 g/mol
Exact Mass356.94
IUPAC Name2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(NCc2csc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C11H8BrN3O4S/c12-9-4-8(14(16)17)1-2-10(9)13-5-7-3-11(15(18)19)20-6-7/h1-4,6,13H,5H2
InChIKeyDJGFOGOLGCRSCL-UHFFFAOYSA-N
XLogP3.94
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.17
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43742266
5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile
CID 82707984
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-4-nitroaniline
CID 43742297
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
4-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310257
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
N-[(5-bromothiophen-3-yl)methyl]-4-nitroaniline
CID 43433494
2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107643811
3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107334747

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The IUPAC name of 2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline (CID 60812585) is 2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The canonical SMILES for 2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline is O=[N+]([O-])c1ccc(NCc2csc([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of 2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The InChIKey is DJGFOGOLGCRSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O4S/c12-9-4-8(14(16)17)1-2-10(9)13-5-7-3-11(15(18)19)20-6-7/h1-4,6,13H,5H2.
What are the key properties of 2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline has a molecular weight of 358.17 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline is sourced from PubChem (CID 60812585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).