3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile

C10H8ClN3 — CID 131062688

IUPAC3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile
SMILESN#CC[C@H](N)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C10H8ClN3/c11-9-4-7(6-13)3-8(5-9)10(14)1-2-12/h3-5,10H,1,14H2/t10-/m0/s1
InChIKeyUQNMYDMPHIPRRR-JTQLQIEISA-N
MW205.65 g/mol
LogP2.13
Rot. Bonds2

About 3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile

3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile (PubChem CID 131062688) has the molecular formula C10H8ClN3 and a molecular weight of 205.65 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile
PubChem CID131062688
Molecular FormulaC10H8ClN3
Molecular Weight205.65 g/mol
Exact Mass205.04
IUPAC Name3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile
SMILESN#CC[C@H](N)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C10H8ClN3/c11-9-4-7(6-13)3-8(5-9)10(14)1-2-12/h3-5,10H,1,14H2/t10-/m0/s1
InChIKeyUQNMYDMPHIPRRR-JTQLQIEISA-N
XLogP2.13
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.65
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride
CID 171260377
3-[(1S)-1-amino-2-methoxyethyl]-5-chlorobenzonitrile
CID 131150462
(3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile
CID 130634209
3-amino-3-(4-amino-3-chlorophenyl)propanenitrile
CID 55268479
3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile
CID 79118978
3-amino-3-(4-propan-2-ylphenyl)propanenitrile
CID 55271456
(3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile
CID 55276398
(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile
CID 130722844
1-(3,5-dichlorophenyl)ethane-1,2-diamine
CID 60788932
(1S)-1-(3,5-dichlorophenyl)-2-fluoroethanamine
CID 124707721
(1R)-1-(3,5-dichlorophenyl)ethane-1,2-diamine
CID 66517114
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile
CID 130713953

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile?
The IUPAC name of 3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile (CID 131062688) is 3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile?
The canonical SMILES for 3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile is N#CC[C@H](N)c1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile?
The InChIKey is UQNMYDMPHIPRRR-JTQLQIEISA-N. The full InChI is InChI=1S/C10H8ClN3/c11-9-4-7(6-13)3-8(5-9)10(14)1-2-12/h3-5,10H,1,14H2/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile?
3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile has a molecular weight of 205.65 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile is sourced from PubChem (CID 131062688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).