3-chloro-2-(prop-2-enylamino)pyridine-4-carbonitrile

C9H8ClN3 — CID 107056845

IUPAC3-chloro-2-(prop-2-enylamino)pyridine-4-carbonitrile
SMILESC=CCNc1nccc(C#N)c1Cl
InChIInChI=1S/C9H8ClN3/c1-2-4-12-9-8(10)7(6-11)3-5-13-9/h2-3,5H,1,4H2,(H,12,13)
InChIKeyXFIBQXPZMLGAAG-UHFFFAOYSA-N
MW193.64 g/mol
LogP2.20
Rot. Bonds3

About 3-chloro-2-(prop-2-enylamino)pyridine-4-carbonitrile

3-chloro-2-(prop-2-enylamino)pyridine-4-carbonitrile (PubChem CID 107056845) has the molecular formula C9H8ClN3 and a molecular weight of 193.64 g/mol. Its IUPAC name is 3-chloro-2-(prop-2-enylamino)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-2-(prop-2-enylamino)pyridine-4-carbonitrile
PubChem CID107056845
Molecular FormulaC9H8ClN3
Molecular Weight193.64 g/mol
Exact Mass193.04
IUPAC Name3-chloro-2-(prop-2-enylamino)pyridine-4-carbonitrile
SMILESC=CCNc1nccc(C#N)c1Cl
InChIInChI=1S/C9H8ClN3/c1-2-4-12-9-8(10)7(6-11)3-5-13-9/h2-3,5H,1,4H2,(H,12,13)
InChIKeyXFIBQXPZMLGAAG-UHFFFAOYSA-N
XLogP2.20
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.64
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(prop-2-enylamino)pyridine-4-carbonitrile?
The IUPAC name of 3-chloro-2-(prop-2-enylamino)pyridine-4-carbonitrile (CID 107056845) is 3-chloro-2-(prop-2-enylamino)pyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-2-(prop-2-enylamino)pyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-2-(prop-2-enylamino)pyridine-4-carbonitrile is C=CCNc1nccc(C#N)c1Cl.
What is the InChIKey of 3-chloro-2-(prop-2-enylamino)pyridine-4-carbonitrile?
The InChIKey is XFIBQXPZMLGAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3/c1-2-4-12-9-8(10)7(6-11)3-5-13-9/h2-3,5H,1,4H2,(H,12,13).
What are the key properties of 3-chloro-2-(prop-2-enylamino)pyridine-4-carbonitrile?
3-chloro-2-(prop-2-enylamino)pyridine-4-carbonitrile has a molecular weight of 193.64 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(prop-2-enylamino)pyridine-4-carbonitrile is sourced from PubChem (CID 107056845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).