(3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile

C8H8ClN3 — CID 55276398

IUPAC(3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile
SMILESN#CC[C@@H](N)c1ccnc(Cl)c1
InChIInChI=1S/C8H8ClN3/c9-8-5-6(2-4-12-8)7(11)1-3-10/h2,4-5,7H,1,11H2/t7-/m1/s1
InChIKeyMPPBKNGOBJSFAQ-SSDOTTSWSA-N
MW181.63 g/mol
LogP1.65
Rot. Bonds2

About (3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile

(3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile (PubChem CID 55276398) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is (3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile
PubChem CID55276398
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC Name(3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile
SMILESN#CC[C@@H](N)c1ccnc(Cl)c1
InChIInChI=1S/C8H8ClN3/c9-8-5-6(2-4-12-8)7(11)1-3-10/h2,4-5,7H,1,11H2/t7-/m1/s1
InChIKeyMPPBKNGOBJSFAQ-SSDOTTSWSA-N
XLogP1.65
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.63
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-(2-fluoro-4-pyridinyl)propanenitrile
CID 55293179
4-[(1R)-1-amino-2-cyanoethyl]pyridine-2-carboxylic acid
CID 130614729
(3R)-3-amino-3-quinoxalin-6-ylpropanenitrile
CID 55276938
3-amino-3-(4-amino-3-chlorophenyl)propanenitrile
CID 55268479
(3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride
CID 171260377
3-amino-3-quinolin-6-ylpropanenitrile
CID 55273076
(3S)-3-amino-3-(4-amino-2-chloro-3-pyridinyl)propanenitrile
CID 131072188
1-(2-chloro-4-pyridinyl)-2-methylpropan-1-amine
CID 55294166
3-amino-3-(4-propan-2-ylphenyl)propanenitrile
CID 55271456
methyl 3-amino-3-(2-chloro-4-pyridinyl)propanoate;dihydrochloride
CID 170920851
(3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile
CID 130634209
(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile
CID 130722844

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile (CID 55276398) is (3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile is N#CC[C@@H](N)c1ccnc(Cl)c1.
What is the InChIKey of (3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile?
The InChIKey is MPPBKNGOBJSFAQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H8ClN3/c9-8-5-6(2-4-12-8)7(11)1-3-10/h2,4-5,7H,1,11H2/t7-/m1/s1.
What are the key properties of (3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile?
(3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile has a molecular weight of 181.63 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile is sourced from PubChem (CID 55276398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).