2-chloro-5-(thiophen-3-ylmethylamino)benzonitrile

C12H9ClN2S — CID 43686849

IUPAC2-chloro-5-(thiophen-3-ylmethylamino)benzonitrile
SMILESN#Cc1cc(NCc2ccsc2)ccc1Cl
InChIInChI=1S/C12H9ClN2S/c13-12-2-1-11(5-10(12)6-14)15-7-9-3-4-16-8-9/h1-5,8,15H,7H2
InChIKeyOZVZNGNNKSQSBD-UHFFFAOYSA-N
MW248.74 g/mol
LogP3.89
Rot. Bonds3

About 2-chloro-5-(thiophen-3-ylmethylamino)benzonitrile

2-chloro-5-(thiophen-3-ylmethylamino)benzonitrile (PubChem CID 43686849) has the molecular formula C12H9ClN2S and a molecular weight of 248.74 g/mol. Its IUPAC name is 2-chloro-5-(thiophen-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-5-(thiophen-3-ylmethylamino)benzonitrile
PubChem CID43686849
Molecular FormulaC12H9ClN2S
Molecular Weight248.74 g/mol
Exact Mass248.02
IUPAC Name2-chloro-5-(thiophen-3-ylmethylamino)benzonitrile
SMILESN#Cc1cc(NCc2ccsc2)ccc1Cl
InChIInChI=1S/C12H9ClN2S/c13-12-2-1-11(5-10(12)6-14)15-7-9-3-4-16-8-9/h1-5,8,15H,7H2
InChIKeyOZVZNGNNKSQSBD-UHFFFAOYSA-N
XLogP3.89
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.74
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(thiophen-3-ylmethylamino)benzonitrile?
The IUPAC name of 2-chloro-5-(thiophen-3-ylmethylamino)benzonitrile (CID 43686849) is 2-chloro-5-(thiophen-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-chloro-5-(thiophen-3-ylmethylamino)benzonitrile?
The canonical SMILES for 2-chloro-5-(thiophen-3-ylmethylamino)benzonitrile is N#Cc1cc(NCc2ccsc2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(thiophen-3-ylmethylamino)benzonitrile?
The InChIKey is OZVZNGNNKSQSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2S/c13-12-2-1-11(5-10(12)6-14)15-7-9-3-4-16-8-9/h1-5,8,15H,7H2.
What are the key properties of 2-chloro-5-(thiophen-3-ylmethylamino)benzonitrile?
2-chloro-5-(thiophen-3-ylmethylamino)benzonitrile has a molecular weight of 248.74 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(thiophen-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 43686849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).