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

C8H8ClN3 — CID 119085001

IUPAC2-amino-2-(3-chloro-4-pyridinyl)propanenitrile
SMILESCC(N)(C#N)c1ccncc1Cl
InChIInChI=1S/C8H8ClN3/c1-8(11,5-10)6-2-3-12-4-7(6)9/h2-4H,11H2,1H3
InChIKeyRHWSEXXLIOILAB-UHFFFAOYSA-N
MW181.63 g/mol
LogP1.43
Rot. Bonds1

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

2-amino-2-(3-chloro-4-pyridinyl)propanenitrile (PubChem CID 119085001) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is 2-amino-2-(3-chloro-4-pyridinyl)propanenitrile.

Molecular Properties

Compound Name2-amino-2-(3-chloro-4-pyridinyl)propanenitrile
PubChem CID119085001
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC Name2-amino-2-(3-chloro-4-pyridinyl)propanenitrile
SMILESCC(N)(C#N)c1ccncc1Cl
InChIInChI=1S/C8H8ClN3/c1-8(11,5-10)6-2-3-12-4-7(6)9/h2-4H,11H2,1H3
InChIKeyRHWSEXXLIOILAB-UHFFFAOYSA-N
XLogP1.43
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.63
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-chloro-4-pyridinyl)propanenitrile?
The IUPAC name of 2-amino-2-(3-chloro-4-pyridinyl)propanenitrile (CID 119085001) is 2-amino-2-(3-chloro-4-pyridinyl)propanenitrile.
What is the SMILES notation for 2-amino-2-(3-chloro-4-pyridinyl)propanenitrile?
The canonical SMILES for 2-amino-2-(3-chloro-4-pyridinyl)propanenitrile is CC(N)(C#N)c1ccncc1Cl.
What is the InChIKey of 2-amino-2-(3-chloro-4-pyridinyl)propanenitrile?
The InChIKey is RHWSEXXLIOILAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3/c1-8(11,5-10)6-2-3-12-4-7(6)9/h2-4H,11H2,1H3.
What are the key properties of 2-amino-2-(3-chloro-4-pyridinyl)propanenitrile?
2-amino-2-(3-chloro-4-pyridinyl)propanenitrile has a molecular weight of 181.63 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-chloro-4-pyridinyl)propanenitrile is sourced from PubChem (CID 119085001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).