2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid

C12H9ClN2O4S — CID 115284467

IUPAC2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid
SMILESO=C(O)C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccs1
InChIInChI=1S/C12H9ClN2O4S/c13-8-6-7(15(18)19)3-4-9(8)14-11(12(16)17)10-2-1-5-20-10/h1-6,11,14H,(H,16,17)
InChIKeyJAGXXXZPMLYFNX-UHFFFAOYSA-N
MW312.73 g/mol
LogP3.55
Rot. Bonds5

About 2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid

2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid (PubChem CID 115284467) has the molecular formula C12H9ClN2O4S and a molecular weight of 312.73 g/mol. Its IUPAC name is 2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid
PubChem CID115284467
Molecular FormulaC12H9ClN2O4S
Molecular Weight312.73 g/mol
Exact Mass312.00
IUPAC Name2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid
SMILESO=C(O)C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccs1
InChIInChI=1S/C12H9ClN2O4S/c13-8-6-7(15(18)19)3-4-9(8)14-11(12(16)17)10-2-1-5-20-10/h1-6,11,14H,(H,16,17)
InChIKeyJAGXXXZPMLYFNX-UHFFFAOYSA-N
XLogP3.55
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 42909509
5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
CID 43399527
2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid
CID 55133626
2-(2-chloro-4-nitroanilino)-2-(4-fluorophenyl)acetamide
CID 133476330
3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
CID 107190097
5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile
CID 9025974
1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 20980486
3-(2-chloro-4-nitroanilino)butanamide
CID 115647560
N,2-dichloro-4-nitroaniline
CID 57242965
2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide
CID 112766127
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid (CID 115284467) is 2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid is O=C(O)C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccs1.
What is the InChIKey of 2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid?
The InChIKey is JAGXXXZPMLYFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4S/c13-8-6-7(15(18)19)3-4-9(8)14-11(12(16)17)10-2-1-5-20-10/h1-6,11,14H,(H,16,17).
What are the key properties of 2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid?
2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid has a molecular weight of 312.73 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115284467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).