2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline

C12H11ClN2O2S — CID 42909509

IUPAC2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccs1
InChIInChI=1S/C12H11ClN2O2S/c1-8(12-3-2-6-18-12)14-11-5-4-9(15(16)17)7-10(11)13/h2-8,14H,1H3
InChIKeyIVLUVIZKPVKETG-UHFFFAOYSA-N
MW282.75 g/mol
LogP4.48
Rot. Bonds4

About 2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline

2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline (PubChem CID 42909509) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline
PubChem CID42909509
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccs1
InChIInChI=1S/C12H11ClN2O2S/c1-8(12-3-2-6-18-12)14-11-5-4-9(15(16)17)7-10(11)13/h2-8,14H,1H3
InChIKeyIVLUVIZKPVKETG-UHFFFAOYSA-N
XLogP4.48
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 54.48
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

2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid
CID 115284467
5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
CID 43399527
3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
CID 107190097
2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
CID 43686191
2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline
CID 43686195
2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide
CID 112766127
2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 47299091
2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
CID 63731096
2,5-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 103144969
3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde
CID 9109260
2-chloro-N-(3-ethylpentan-2-yl)-4-nitroaniline
CID 63837104
3-hydrazinyl-5-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 80907046

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline?
The IUPAC name of 2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline (CID 42909509) is 2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline.
What is the SMILES notation for 2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline?
The canonical SMILES for 2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline is CC(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccs1.
What is the InChIKey of 2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline?
The InChIKey is IVLUVIZKPVKETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-8(12-3-2-6-18-12)14-11-5-4-9(15(16)17)7-10(11)13/h2-8,14H,1H3.
What are the key properties of 2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline?
2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline has a molecular weight of 282.75 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline is sourced from PubChem (CID 42909509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).