3-(5-amino-6-chloro-3-pyridinyl)prop-2-enenitrile

C8H6ClN3 — CID 169483151

IUPAC3-(5-amino-6-chloro-3-pyridinyl)prop-2-enenitrile
SMILESN#CC=Cc1cnc(Cl)c(N)c1
InChIInChI=1S/C8H6ClN3/c9-8-7(11)4-6(5-12-8)2-1-3-10/h1-2,4-5H,11H2
InChIKeyOKLRDZBXSLUUBQ-UHFFFAOYSA-N
MW179.61 g/mol
LogP1.85
Rot. Bonds1

About 3-(5-amino-6-chloro-3-pyridinyl)prop-2-enenitrile

3-(5-amino-6-chloro-3-pyridinyl)prop-2-enenitrile (PubChem CID 169483151) has the molecular formula C8H6ClN3 and a molecular weight of 179.61 g/mol. Its IUPAC name is 3-(5-amino-6-chloro-3-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-amino-6-chloro-3-pyridinyl)prop-2-enenitrile
PubChem CID169483151
Molecular FormulaC8H6ClN3
Molecular Weight179.61 g/mol
Exact Mass179.03
IUPAC Name3-(5-amino-6-chloro-3-pyridinyl)prop-2-enenitrile
SMILESN#CC=Cc1cnc(Cl)c(N)c1
InChIInChI=1S/C8H6ClN3/c9-8-7(11)4-6(5-12-8)2-1-3-10/h1-2,4-5H,11H2
InChIKeyOKLRDZBXSLUUBQ-UHFFFAOYSA-N
XLogP1.85
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-6-chloro-3-pyridinyl)prop-2-enenitrile?
The IUPAC name of 3-(5-amino-6-chloro-3-pyridinyl)prop-2-enenitrile (CID 169483151) is 3-(5-amino-6-chloro-3-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-amino-6-chloro-3-pyridinyl)prop-2-enenitrile?
The canonical SMILES for 3-(5-amino-6-chloro-3-pyridinyl)prop-2-enenitrile is N#CC=Cc1cnc(Cl)c(N)c1.
What is the InChIKey of 3-(5-amino-6-chloro-3-pyridinyl)prop-2-enenitrile?
The InChIKey is OKLRDZBXSLUUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3/c9-8-7(11)4-6(5-12-8)2-1-3-10/h1-2,4-5H,11H2.
What are the key properties of 3-(5-amino-6-chloro-3-pyridinyl)prop-2-enenitrile?
3-(5-amino-6-chloro-3-pyridinyl)prop-2-enenitrile has a molecular weight of 179.61 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-6-chloro-3-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 169483151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).