N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine

C11H9BrN2O2S — CID 103350889

IUPACN-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine
SMILESO=[N+]([O-])c1cc(Br)cc(CNc2ccsc2)c1
InChIInChI=1S/C11H9BrN2O2S/c12-9-3-8(4-11(5-9)14(15)16)6-13-10-1-2-17-7-10/h1-5,7,13H,6H2
InChIKeyTXFGVSZHFHEZOV-UHFFFAOYSA-N
MW313.18 g/mol
LogP4.03
Rot. Bonds4

About N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine

N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine (PubChem CID 103350889) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine
PubChem CID103350889
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine
SMILESO=[N+]([O-])c1cc(Br)cc(CNc2ccsc2)c1
InChIInChI=1S/C11H9BrN2O2S/c12-9-3-8(4-11(5-9)14(15)16)6-13-10-1-2-17-7-10/h1-5,7,13H,6H2
InChIKeyTXFGVSZHFHEZOV-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'}

Analyze N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromo-5-nitrophenyl)methyl]-4-chloroaniline
CID 103350487
N-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine
CID 103350867
1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 103350593
N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline
CID 103350523
N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline
CID 103350517
N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline
CID 103350543
N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline
CID 103350428
1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 80828818
4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline
CID 103350554
N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline
CID 103350497
3-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43717961
N-[(3-bromo-5-nitrophenyl)methyl]-2-ethylaniline
CID 103350508

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine (CID 103350889) is N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine is O=[N+]([O-])c1cc(Br)cc(CNc2ccsc2)c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine?
The InChIKey is TXFGVSZHFHEZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c12-9-3-8(4-11(5-9)14(15)16)6-13-10-1-2-17-7-10/h1-5,7,13H,6H2.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine?
N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine 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 N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine is sourced from PubChem (CID 103350889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).