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

C11H9BrN2O2S — CID 82862423

IUPAC3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccsc2)cc1Br
InChIInChI=1S/C11H9BrN2O2S/c12-10-5-9(1-2-11(10)14(15)16)13-6-8-3-4-17-7-8/h1-5,7,13H,6H2
InChIKeyAMPCOWUYFGGASP-UHFFFAOYSA-N
MW313.18 g/mol
LogP4.03
Rot. Bonds4

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

3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline (PubChem CID 82862423) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
PubChem CID82862423
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccsc2)cc1Br
InChIInChI=1S/C11H9BrN2O2S/c12-10-5-9(1-2-11(10)14(15)16)13-6-8-3-4-17-7-8/h1-5,7,13H,6H2
InChIKeyAMPCOWUYFGGASP-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

5-bromo-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 65343552
3-bromo-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 82864277
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline
CID 83012303
3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 82864131
2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43742266
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201
3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
CID 82862126
ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate
CID 133373967
3-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43717961
3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline
CID 82863062

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline (CID 82862423) is 3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline is O=[N+]([O-])c1ccc(NCc2ccsc2)cc1Br.
What is the InChIKey of 3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is AMPCOWUYFGGASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c12-10-5-9(1-2-11(10)14(15)16)13-6-8-3-4-17-7-8/h1-5,7,13H,6H2.
What are the key properties of 3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline?
3-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 3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 82862423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).