1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine

C12H12N2O2S — CID 126539505

IUPAC1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine
SMILESCC(N)c1ccc(-c2ccsc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O2S/c1-8(13)9-2-3-11(10-4-5-17-7-10)12(6-9)14(15)16/h2-8H,13H2,1H3
InChIKeyRUAJTGRIPPPKFW-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.34
Rot. Bonds3

About 1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine

1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine (PubChem CID 126539505) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine.

Molecular Properties

Compound Name1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine
PubChem CID126539505
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine
SMILESCC(N)c1ccc(-c2ccsc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O2S/c1-8(13)9-2-3-11(10-4-5-17-7-10)12(6-9)14(15)16/h2-8H,13H2,1H3
InChIKeyRUAJTGRIPPPKFW-UHFFFAOYSA-N
XLogP3.34
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.34
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

(1S)-1-(4-iodo-3-nitrophenyl)ethanamine
CID 130741027
1-(4-fluoro-3-nitrophenyl)ethanamine
CID 55283100
1-(4-thiophen-3-ylphenyl)ethanamine
CID 65100555
(R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine
CID 171226532
(1S)-1-(3-methyl-4-nitrophenyl)ethanamine
CID 96955481
(1R)-1-(3-chloro-4-nitrophenyl)ethanamine
CID 96955788
(NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide
CID 126539506
N-(1-cyanocyclopropyl)-3-nitro-4-thiophen-3-ylbenzenesulfonamide
CID 90101260
2-nitro-3-thiophen-3-ylthiophene
CID 901431
(1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine
CID 63370294
(1S)-1-[3-bromo-4-(2-nitrophenyl)sulfanylphenyl]ethanamine
CID 63370338
(1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol
CID 97232542

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine?
The IUPAC name of 1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine (CID 126539505) is 1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine.
What is the SMILES notation for 1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine?
The canonical SMILES for 1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine is CC(N)c1ccc(-c2ccsc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine?
The InChIKey is RUAJTGRIPPPKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8(13)9-2-3-11(10-4-5-17-7-10)12(6-9)14(15)16/h2-8H,13H2,1H3.
What are the key properties of 1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine?
1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine has a molecular weight of 248.31 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine is sourced from PubChem (CID 126539505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).