2-(4-amino-2-chlorophenyl)-2-thiophen-2-ylacetonitrile

C12H9ClN2S — CID 21483195

IUPAC2-(4-amino-2-chlorophenyl)-2-thiophen-2-ylacetonitrile
SMILESN#CC(c1cccs1)c1ccc(N)cc1Cl
InChIInChI=1S/C12H9ClN2S/c13-11-6-8(15)3-4-9(11)10(7-14)12-2-1-5-16-12/h1-6,10H,15H2
InChIKeyFATYUSGDGBTDGF-UHFFFAOYSA-N
MW248.74 g/mol
LogP3.64
Rot. Bonds2

About 2-(4-amino-2-chlorophenyl)-2-thiophen-2-ylacetonitrile

2-(4-amino-2-chlorophenyl)-2-thiophen-2-ylacetonitrile (PubChem CID 21483195) has the molecular formula C12H9ClN2S and a molecular weight of 248.74 g/mol. Its IUPAC name is 2-(4-amino-2-chlorophenyl)-2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Name2-(4-amino-2-chlorophenyl)-2-thiophen-2-ylacetonitrile
PubChem CID21483195
Molecular FormulaC12H9ClN2S
Molecular Weight248.74 g/mol
Exact Mass248.02
IUPAC Name2-(4-amino-2-chlorophenyl)-2-thiophen-2-ylacetonitrile
SMILESN#CC(c1cccs1)c1ccc(N)cc1Cl
InChIInChI=1S/C12H9ClN2S/c13-11-6-8(15)3-4-9(11)10(7-14)12-2-1-5-16-12/h1-6,10H,15H2
InChIKeyFATYUSGDGBTDGF-UHFFFAOYSA-N
XLogP3.64
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.74
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-chlorophenyl)-2-thiophen-2-ylacetonitrile?
The IUPAC name of 2-(4-amino-2-chlorophenyl)-2-thiophen-2-ylacetonitrile (CID 21483195) is 2-(4-amino-2-chlorophenyl)-2-thiophen-2-ylacetonitrile.
What is the SMILES notation for 2-(4-amino-2-chlorophenyl)-2-thiophen-2-ylacetonitrile?
The canonical SMILES for 2-(4-amino-2-chlorophenyl)-2-thiophen-2-ylacetonitrile is N#CC(c1cccs1)c1ccc(N)cc1Cl.
What is the InChIKey of 2-(4-amino-2-chlorophenyl)-2-thiophen-2-ylacetonitrile?
The InChIKey is FATYUSGDGBTDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2S/c13-11-6-8(15)3-4-9(11)10(7-14)12-2-1-5-16-12/h1-6,10H,15H2.
What are the key properties of 2-(4-amino-2-chlorophenyl)-2-thiophen-2-ylacetonitrile?
2-(4-amino-2-chlorophenyl)-2-thiophen-2-ylacetonitrile has a molecular weight of 248.74 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-chlorophenyl)-2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 21483195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).