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

C8H8ClN3 — CID 55295263

IUPAC3-amino-3-(5-chloro-2-pyridinyl)propanenitrile
SMILESN#CCC(N)c1ccc(Cl)cn1
InChIInChI=1S/C8H8ClN3/c9-6-1-2-8(12-5-6)7(11)3-4-10/h1-2,5,7H,3,11H2
InChIKeyQVGJGYGEYMWLTM-UHFFFAOYSA-N
MW181.63 g/mol
LogP1.65
Rot. Bonds2

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

3-amino-3-(5-chloro-2-pyridinyl)propanenitrile (PubChem CID 55295263) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is 3-amino-3-(5-chloro-2-pyridinyl)propanenitrile.

Molecular Properties

Compound Name3-amino-3-(5-chloro-2-pyridinyl)propanenitrile
PubChem CID55295263
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC Name3-amino-3-(5-chloro-2-pyridinyl)propanenitrile
SMILESN#CCC(N)c1ccc(Cl)cn1
InChIInChI=1S/C8H8ClN3/c9-6-1-2-8(12-5-6)7(11)3-4-10/h1-2,5,7H,3,11H2
InChIKeyQVGJGYGEYMWLTM-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-chloro-2-pyridinyl)propanenitrile?
The IUPAC name of 3-amino-3-(5-chloro-2-pyridinyl)propanenitrile (CID 55295263) is 3-amino-3-(5-chloro-2-pyridinyl)propanenitrile.
What is the SMILES notation for 3-amino-3-(5-chloro-2-pyridinyl)propanenitrile?
The canonical SMILES for 3-amino-3-(5-chloro-2-pyridinyl)propanenitrile is N#CCC(N)c1ccc(Cl)cn1.
What is the InChIKey of 3-amino-3-(5-chloro-2-pyridinyl)propanenitrile?
The InChIKey is QVGJGYGEYMWLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3/c9-6-1-2-8(12-5-6)7(11)3-4-10/h1-2,5,7H,3,11H2.
What are the key properties of 3-amino-3-(5-chloro-2-pyridinyl)propanenitrile?
3-amino-3-(5-chloro-2-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 3-amino-3-(5-chloro-2-pyridinyl)propanenitrile is sourced from PubChem (CID 55295263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).