2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline

C11H9BrN2O2S — CID 43742266

IUPAC2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccsc2)c(Br)c1
InChIInChI=1S/C11H9BrN2O2S/c12-10-5-9(14(15)16)1-2-11(10)13-6-8-3-4-17-7-8/h1-5,7,13H,6H2
InChIKeyVUDJLRIYDUJNSV-UHFFFAOYSA-N
MW313.18 g/mol
LogP4.03
Rot. Bonds4

About 2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline

2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline (PubChem CID 43742266) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
PubChem CID43742266
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccsc2)c(Br)c1
InChIInChI=1S/C11H9BrN2O2S/c12-10-5-9(14(15)16)1-2-11(10)13-6-8-3-4-17-7-8/h1-5,7,13H,6H2
InChIKeyVUDJLRIYDUJNSV-UHFFFAOYSA-N
XLogP4.03
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
CID 63248220
2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812585
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274
3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 82862423
5-bromo-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 65343552
3-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43717961
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-4-nitroaniline
CID 43742297
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-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61474161

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline (CID 43742266) is 2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline is O=[N+]([O-])c1ccc(NCc2ccsc2)c(Br)c1.
What is the InChIKey of 2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is VUDJLRIYDUJNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c12-10-5-9(14(15)16)1-2-11(10)13-6-8-3-4-17-7-8/h1-5,7,13H,6H2.
What are the key properties of 2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline?
2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 313.18 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 43742266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).