3-chloro-2-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile

C11H13ClN2O — CID 99857793

IUPAC3-chloro-2-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
SMILESC[C@H](O)CN(C)c1c(Cl)cccc1C#N
InChIInChI=1S/C11H13ClN2O/c1-8(15)7-14(2)11-9(6-13)4-3-5-10(11)12/h3-5,8,15H,7H2,1-2H3/t8-/m0/s1
InChIKeyMQHYSKBMRSRJRE-QMMMGPOBSA-N
MW224.69 g/mol
LogP2.03
Rot. Bonds3

About 3-chloro-2-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile

3-chloro-2-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile (PubChem CID 99857793) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 3-chloro-2-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
PubChem CID99857793
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name3-chloro-2-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
SMILESC[C@H](O)CN(C)c1c(Cl)cccc1C#N
InChIInChI=1S/C11H13ClN2O/c1-8(15)7-14(2)11-9(6-13)4-3-5-10(11)12/h3-5,8,15H,7H2,1-2H3/t8-/m0/s1
InChIKeyMQHYSKBMRSRJRE-QMMMGPOBSA-N
XLogP2.03
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile?
The IUPAC name of 3-chloro-2-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile (CID 99857793) is 3-chloro-2-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile?
The canonical SMILES for 3-chloro-2-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile is C[C@H](O)CN(C)c1c(Cl)cccc1C#N.
What is the InChIKey of 3-chloro-2-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile?
The InChIKey is MQHYSKBMRSRJRE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-8(15)7-14(2)11-9(6-13)4-3-5-10(11)12/h3-5,8,15H,7H2,1-2H3/t8-/m0/s1.
What are the key properties of 3-chloro-2-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile?
3-chloro-2-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile has a molecular weight of 224.69 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile is sourced from PubChem (CID 99857793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).