(3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile

C8H7BrClN3 — CID 130740097

IUPAC(3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile
SMILESN#CC[C@H](N)c1cc(Br)cnc1Cl
InChIInChI=1S/C8H7BrClN3/c9-5-3-6(7(12)1-2-11)8(10)13-4-5/h3-4,7H,1,12H2/t7-/m0/s1
InChIKeyPKGINYFMWFYZLT-ZETCQYMHSA-N
MW260.52 g/mol
LogP2.41
Rot. Bonds2

About (3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile

(3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile (PubChem CID 130740097) has the molecular formula C8H7BrClN3 and a molecular weight of 260.52 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile
PubChem CID130740097
Molecular FormulaC8H7BrClN3
Molecular Weight260.52 g/mol
Exact Mass258.95
IUPAC Name(3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile
SMILESN#CC[C@H](N)c1cc(Br)cnc1Cl
InChIInChI=1S/C8H7BrClN3/c9-5-3-6(7(12)1-2-11)8(10)13-4-5/h3-4,7H,1,12H2/t7-/m0/s1
InChIKeyPKGINYFMWFYZLT-ZETCQYMHSA-N
XLogP2.41
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.52
LogP ≤ 52.41
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

(3R)-3-amino-3-(5-amino-2-chloro-3-pyridinyl)propanenitrile
CID 55273941
3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile
CID 55270160
(3R)-3-amino-3-(2-chloro-3-pyridinyl)propanenitrile;hydrochloride
CID 171260290
(3R)-3-amino-3-(5-bromo-2-pyridinyl)propanenitrile
CID 130673269
(3S)-3-amino-3-(5-bromo-3-pyridinyl)propanenitrile;hydrochloride
CID 171259817
(3R)-3-amino-3-(2-amino-3,5-dibromophenyl)propanenitrile;hydrochloride
CID 171260301
(3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile
CID 131218502
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile
CID 130969387
(3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile
CID 130634465
4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol
CID 171882359
3-amino-3-(4-chloro-3-pyridinyl)propanenitrile
CID 55291758
(3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride
CID 171260462

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile (CID 130740097) is (3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile is N#CC[C@H](N)c1cc(Br)cnc1Cl.
What is the InChIKey of (3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile?
The InChIKey is PKGINYFMWFYZLT-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H7BrClN3/c9-5-3-6(7(12)1-2-11)8(10)13-4-5/h3-4,7H,1,12H2/t7-/m0/s1.
What are the key properties of (3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile?
(3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile has a molecular weight of 260.52 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile is sourced from PubChem (CID 130740097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).