5-chloro-2-[(1S)-1-(methylamino)ethyl]benzonitrile

C10H11ClN2 — CID 131209269

IUPAC5-chloro-2-[(1S)-1-(methylamino)ethyl]benzonitrile
SMILESCN[C@@H](C)c1ccc(Cl)cc1C#N
InChIInChI=1S/C10H11ClN2/c1-7(13-2)10-4-3-9(11)5-8(10)6-12/h3-5,7,13H,1-2H3/t7-/m0/s1
InChIKeyCXVSIIQLTPFYAK-ZETCQYMHSA-N
MW194.66 g/mol
LogP2.49
Rot. Bonds2

About 5-chloro-2-[(1S)-1-(methylamino)ethyl]benzonitrile

5-chloro-2-[(1S)-1-(methylamino)ethyl]benzonitrile (PubChem CID 131209269) has the molecular formula C10H11ClN2 and a molecular weight of 194.66 g/mol. Its IUPAC name is 5-chloro-2-[(1S)-1-(methylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[(1S)-1-(methylamino)ethyl]benzonitrile
PubChem CID131209269
Molecular FormulaC10H11ClN2
Molecular Weight194.66 g/mol
Exact Mass194.06
IUPAC Name5-chloro-2-[(1S)-1-(methylamino)ethyl]benzonitrile
SMILESCN[C@@H](C)c1ccc(Cl)cc1C#N
InChIInChI=1S/C10H11ClN2/c1-7(13-2)10-4-3-9(11)5-8(10)6-12/h3-5,7,13H,1-2H3/t7-/m0/s1
InChIKeyCXVSIIQLTPFYAK-ZETCQYMHSA-N
XLogP2.49
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1S)-1-(methylamino)ethyl]benzonitrile?
The IUPAC name of 5-chloro-2-[(1S)-1-(methylamino)ethyl]benzonitrile (CID 131209269) is 5-chloro-2-[(1S)-1-(methylamino)ethyl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[(1S)-1-(methylamino)ethyl]benzonitrile?
The canonical SMILES for 5-chloro-2-[(1S)-1-(methylamino)ethyl]benzonitrile is CN[C@@H](C)c1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[(1S)-1-(methylamino)ethyl]benzonitrile?
The InChIKey is CXVSIIQLTPFYAK-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11ClN2/c1-7(13-2)10-4-3-9(11)5-8(10)6-12/h3-5,7,13H,1-2H3/t7-/m0/s1.
What are the key properties of 5-chloro-2-[(1S)-1-(methylamino)ethyl]benzonitrile?
5-chloro-2-[(1S)-1-(methylamino)ethyl]benzonitrile has a molecular weight of 194.66 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1S)-1-(methylamino)ethyl]benzonitrile is sourced from PubChem (CID 131209269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).