5-amino-2-(2,5-dichlorothiophen-3-yl)benzonitrile

C11H6Cl2N2S — CID 61319855

IUPAC5-amino-2-(2,5-dichlorothiophen-3-yl)benzonitrile
SMILESN#Cc1cc(N)ccc1-c1cc(Cl)sc1Cl
InChIInChI=1S/C11H6Cl2N2S/c12-10-4-9(11(13)16-10)8-2-1-7(15)3-6(8)5-14/h1-4H,15H2
InChIKeyYHWSRVBQXHHEKI-UHFFFAOYSA-N
MW269.16 g/mol
LogP4.18
Rot. Bonds1

About 5-amino-2-(2,5-dichlorothiophen-3-yl)benzonitrile

5-amino-2-(2,5-dichlorothiophen-3-yl)benzonitrile (PubChem CID 61319855) has the molecular formula C11H6Cl2N2S and a molecular weight of 269.16 g/mol. Its IUPAC name is 5-amino-2-(2,5-dichlorothiophen-3-yl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2,5-dichlorothiophen-3-yl)benzonitrile
PubChem CID61319855
Molecular FormulaC11H6Cl2N2S
Molecular Weight269.16 g/mol
Exact Mass267.96
IUPAC Name5-amino-2-(2,5-dichlorothiophen-3-yl)benzonitrile
SMILESN#Cc1cc(N)ccc1-c1cc(Cl)sc1Cl
InChIInChI=1S/C11H6Cl2N2S/c12-10-4-9(11(13)16-10)8-2-1-7(15)3-6(8)5-14/h1-4H,15H2
InChIKeyYHWSRVBQXHHEKI-UHFFFAOYSA-N
XLogP4.18
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.16
LogP ≤ 54.18
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 5-amino-2-(2,5-dichlorothiophen-3-yl)benzonitrile?
The IUPAC name of 5-amino-2-(2,5-dichlorothiophen-3-yl)benzonitrile (CID 61319855) is 5-amino-2-(2,5-dichlorothiophen-3-yl)benzonitrile.
What is the SMILES notation for 5-amino-2-(2,5-dichlorothiophen-3-yl)benzonitrile?
The canonical SMILES for 5-amino-2-(2,5-dichlorothiophen-3-yl)benzonitrile is N#Cc1cc(N)ccc1-c1cc(Cl)sc1Cl.
What is the InChIKey of 5-amino-2-(2,5-dichlorothiophen-3-yl)benzonitrile?
The InChIKey is YHWSRVBQXHHEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N2S/c12-10-4-9(11(13)16-10)8-2-1-7(15)3-6(8)5-14/h1-4H,15H2.
What are the key properties of 5-amino-2-(2,5-dichlorothiophen-3-yl)benzonitrile?
5-amino-2-(2,5-dichlorothiophen-3-yl)benzonitrile has a molecular weight of 269.16 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,5-dichlorothiophen-3-yl)benzonitrile is sourced from PubChem (CID 61319855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).