2-chloro-4-ethylpyridine-3,5-dicarbonitrile

C9H6ClN3 — CID 151362534

IUPAC2-chloro-4-ethylpyridine-3,5-dicarbonitrile
SMILESCCc1c(C#N)cnc(Cl)c1C#N
InChIInChI=1S/C9H6ClN3/c1-2-7-6(3-11)5-13-9(10)8(7)4-12/h5H,2H2,1H3
InChIKeyOOTMWQPNMUKOMY-UHFFFAOYSA-N
MW191.62 g/mol
LogP2.04
Rot. Bonds1

About 2-chloro-4-ethylpyridine-3,5-dicarbonitrile

2-chloro-4-ethylpyridine-3,5-dicarbonitrile (PubChem CID 151362534) has the molecular formula C9H6ClN3 and a molecular weight of 191.62 g/mol. Its IUPAC name is 2-chloro-4-ethylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-chloro-4-ethylpyridine-3,5-dicarbonitrile
PubChem CID151362534
Molecular FormulaC9H6ClN3
Molecular Weight191.62 g/mol
Exact Mass191.03
IUPAC Name2-chloro-4-ethylpyridine-3,5-dicarbonitrile
SMILESCCc1c(C#N)cnc(Cl)c1C#N
InChIInChI=1S/C9H6ClN3/c1-2-7-6(3-11)5-13-9(10)8(7)4-12/h5H,2H2,1H3
InChIKeyOOTMWQPNMUKOMY-UHFFFAOYSA-N
XLogP2.04
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.62
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-chloro-4-ethylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-chloro-4-ethylpyridine-3,5-dicarbonitrile (CID 151362534) is 2-chloro-4-ethylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-chloro-4-ethylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-chloro-4-ethylpyridine-3,5-dicarbonitrile is CCc1c(C#N)cnc(Cl)c1C#N.
What is the InChIKey of 2-chloro-4-ethylpyridine-3,5-dicarbonitrile?
The InChIKey is OOTMWQPNMUKOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3/c1-2-7-6(3-11)5-13-9(10)8(7)4-12/h5H,2H2,1H3.
What are the key properties of 2-chloro-4-ethylpyridine-3,5-dicarbonitrile?
2-chloro-4-ethylpyridine-3,5-dicarbonitrile has a molecular weight of 191.62 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 151362534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).