2-chloro-2,3-dihydropyridine

C5H6ClN — CID 54042964

IUPAC2-chloro-2,3-dihydropyridine
SMILESClC1CC=CC=N1
InChIInChI=1S/C5H6ClN/c6-5-3-1-2-4-7-5/h1-2,4-5H,3H2
InChIKeyVCPZLZXBVWQSGS-UHFFFAOYSA-N
MW115.56 g/mol
LogP1.58
Rot. Bonds

About 2-chloro-2,3-dihydropyridine

2-chloro-2,3-dihydropyridine (PubChem CID 54042964) has the molecular formula C5H6ClN and a molecular weight of 115.56 g/mol. Its IUPAC name is 2-chloro-2,3-dihydropyridine.

Molecular Properties

Compound Name2-chloro-2,3-dihydropyridine
PubChem CID54042964
Molecular FormulaC5H6ClN
Molecular Weight115.56 g/mol
Exact Mass115.02
IUPAC Name2-chloro-2,3-dihydropyridine
SMILESClC1CC=CC=N1
InChIInChI=1S/C5H6ClN/c6-5-3-1-2-4-7-5/h1-2,4-5H,3H2
InChIKeyVCPZLZXBVWQSGS-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,3-dihydropyridine?
The IUPAC name of 2-chloro-2,3-dihydropyridine (CID 54042964) is 2-chloro-2,3-dihydropyridine.
What is the SMILES notation for 2-chloro-2,3-dihydropyridine?
The canonical SMILES for 2-chloro-2,3-dihydropyridine is ClC1CC=CC=N1.
What is the InChIKey of 2-chloro-2,3-dihydropyridine?
The InChIKey is VCPZLZXBVWQSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN/c6-5-3-1-2-4-7-5/h1-2,4-5H,3H2.
What are the key properties of 2-chloro-2,3-dihydropyridine?
2-chloro-2,3-dihydropyridine has a molecular weight of 115.56 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,3-dihydropyridine is sourced from PubChem (CID 54042964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).