2-chloro-3,4-dihydropyridine

C5H6ClN — CID 145025425

IUPAC2-chloro-3,4-dihydropyridine
SMILESClC1=NC=CCC1
InChIInChI=1S/C5H6ClN/c6-5-3-1-2-4-7-5/h2,4H,1,3H2
InChIKeyKBCZWVKVAMUPES-UHFFFAOYSA-N
MW115.56 g/mol
LogP1.93
Rot. Bonds

About 2-chloro-3,4-dihydropyridine

2-chloro-3,4-dihydropyridine (PubChem CID 145025425) has the molecular formula C5H6ClN and a molecular weight of 115.56 g/mol. Its IUPAC name is 2-chloro-3,4-dihydropyridine.

Molecular Properties

Compound Name2-chloro-3,4-dihydropyridine
PubChem CID145025425
Molecular FormulaC5H6ClN
Molecular Weight115.56 g/mol
Exact Mass115.02
IUPAC Name2-chloro-3,4-dihydropyridine
SMILESClC1=NC=CCC1
InChIInChI=1S/C5H6ClN/c6-5-3-1-2-4-7-5/h2,4H,1,3H2
InChIKeyKBCZWVKVAMUPES-UHFFFAOYSA-N
XLogP1.93
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.56
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4-dihydropyridine?
The IUPAC name of 2-chloro-3,4-dihydropyridine (CID 145025425) is 2-chloro-3,4-dihydropyridine.
What is the SMILES notation for 2-chloro-3,4-dihydropyridine?
The canonical SMILES for 2-chloro-3,4-dihydropyridine is ClC1=NC=CCC1.
What is the InChIKey of 2-chloro-3,4-dihydropyridine?
The InChIKey is KBCZWVKVAMUPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN/c6-5-3-1-2-4-7-5/h2,4H,1,3H2.
What are the key properties of 2-chloro-3,4-dihydropyridine?
2-chloro-3,4-dihydropyridine has a molecular weight of 115.56 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4-dihydropyridine is sourced from PubChem (CID 145025425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).