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

C8H9ClN4 — CID 131072188

IUPAC(3S)-3-amino-3-(4-amino-2-chloro-3-pyridinyl)propanenitrile
SMILESN#CC[C@H](N)c1c(N)ccnc1Cl
InChIInChI=1S/C8H9ClN4/c9-8-7(5(11)1-3-10)6(12)2-4-13-8/h2,4-5H,1,11H2,(H2,12,13)/t5-/m0/s1
InChIKeyMEWIFDUIYROFKY-YFKPBYRVSA-N
MW196.64 g/mol
LogP1.23
Rot. Bonds2

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

(3S)-3-amino-3-(4-amino-2-chloro-3-pyridinyl)propanenitrile (PubChem CID 131072188) has the molecular formula C8H9ClN4 and a molecular weight of 196.64 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-amino-2-chloro-3-pyridinyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-amino-2-chloro-3-pyridinyl)propanenitrile
PubChem CID131072188
Molecular FormulaC8H9ClN4
Molecular Weight196.64 g/mol
Exact Mass196.05
IUPAC Name(3S)-3-amino-3-(4-amino-2-chloro-3-pyridinyl)propanenitrile
SMILESN#CC[C@H](N)c1c(N)ccnc1Cl
InChIInChI=1S/C8H9ClN4/c9-8-7(5(11)1-3-10)6(12)2-4-13-8/h2,4-5H,1,11H2,(H2,12,13)/t5-/m0/s1
InChIKeyMEWIFDUIYROFKY-YFKPBYRVSA-N
XLogP1.23
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-amino-2-chloro-3-pyridinyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(4-amino-2-chloro-3-pyridinyl)propanenitrile (CID 131072188) is (3S)-3-amino-3-(4-amino-2-chloro-3-pyridinyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(4-amino-2-chloro-3-pyridinyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(4-amino-2-chloro-3-pyridinyl)propanenitrile is N#CC[C@H](N)c1c(N)ccnc1Cl.
What is the InChIKey of (3S)-3-amino-3-(4-amino-2-chloro-3-pyridinyl)propanenitrile?
The InChIKey is MEWIFDUIYROFKY-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9ClN4/c9-8-7(5(11)1-3-10)6(12)2-4-13-8/h2,4-5H,1,11H2,(H2,12,13)/t5-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-amino-2-chloro-3-pyridinyl)propanenitrile?
(3S)-3-amino-3-(4-amino-2-chloro-3-pyridinyl)propanenitrile has a molecular weight of 196.64 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-amino-2-chloro-3-pyridinyl)propanenitrile is sourced from PubChem (CID 131072188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).