4-nitro-N-(2-thiophen-2-ylethyl)aniline

C12H12N2O2S — CID 23104820

IUPAC4-nitro-N-(2-thiophen-2-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCc2cccs2)cc1
InChIInChI=1S/C12H12N2O2S/c15-14(16)11-5-3-10(4-6-11)13-8-7-12-2-1-9-17-12/h1-6,9,13H,7-8H2
InChIKeyQXQFGEVSIBTQHP-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.31
Rot. Bonds5

About 4-nitro-N-(2-thiophen-2-ylethyl)aniline

4-nitro-N-(2-thiophen-2-ylethyl)aniline (PubChem CID 23104820) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-nitro-N-(2-thiophen-2-ylethyl)aniline.

Molecular Properties

Compound Name4-nitro-N-(2-thiophen-2-ylethyl)aniline
PubChem CID23104820
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name4-nitro-N-(2-thiophen-2-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCc2cccs2)cc1
InChIInChI=1S/C12H12N2O2S/c15-14(16)11-5-3-10(4-6-11)13-8-7-12-2-1-9-17-12/h1-6,9,13H,7-8H2
InChIKeyQXQFGEVSIBTQHP-UHFFFAOYSA-N
XLogP3.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.31
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

3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 60877639
4-iodo-N-(2-thiophen-2-ylethyl)aniline
CID 63775663
2-nitro-N-(2-thiophen-2-ylethyl)pyridin-4-amine
CID 67690075
5-nitro-2-(2-thiophen-2-ylethylamino)benzenesulfonamide
CID 71944701
N-methyl-4-(2-thiophen-2-ylethylamino)benzenesulfonamide
CID 43453843
4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline
CID 43455311
3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 63670583
6-hydrazinyl-4-nitro-N-(2-thiophen-2-ylethyl)pyridin-2-amine
CID 114071530
methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate
CID 36523126
3-bromo-5-nitro-N-(2-thiophen-2-ylethyl)pyridin-2-amine
CID 79534692
2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 62144010
2-[bis(thiophen-2-ylmethyl)amino]-N-(4-nitrophenyl)acetamide
CID 8800986

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2-thiophen-2-ylethyl)aniline?
The IUPAC name of 4-nitro-N-(2-thiophen-2-ylethyl)aniline (CID 23104820) is 4-nitro-N-(2-thiophen-2-ylethyl)aniline.
What is the SMILES notation for 4-nitro-N-(2-thiophen-2-ylethyl)aniline?
The canonical SMILES for 4-nitro-N-(2-thiophen-2-ylethyl)aniline is O=[N+]([O-])c1ccc(NCCc2cccs2)cc1.
What is the InChIKey of 4-nitro-N-(2-thiophen-2-ylethyl)aniline?
The InChIKey is QXQFGEVSIBTQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c15-14(16)11-5-3-10(4-6-11)13-8-7-12-2-1-9-17-12/h1-6,9,13H,7-8H2.
What are the key properties of 4-nitro-N-(2-thiophen-2-ylethyl)aniline?
4-nitro-N-(2-thiophen-2-ylethyl)aniline has a molecular weight of 248.31 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2-thiophen-2-ylethyl)aniline is sourced from PubChem (CID 23104820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).