5-tert-butyl-6-chloro-2,3-dihydropyridine

C9H14ClN — CID 121416484

IUPAC5-tert-butyl-6-chloro-2,3-dihydropyridine
SMILESCC(C)(C)C1=CCCN=C1Cl
InChIInChI=1S/C9H14ClN/c1-9(2,3)7-5-4-6-11-8(7)10/h5H,4,6H2,1-3H3
InChIKeyPSBSTBUXRAWYTP-UHFFFAOYSA-N
MW171.67 g/mol
LogP3.00
Rot. Bonds

About 5-tert-butyl-6-chloro-2,3-dihydropyridine

5-tert-butyl-6-chloro-2,3-dihydropyridine (PubChem CID 121416484) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is 5-tert-butyl-6-chloro-2,3-dihydropyridine.

Molecular Properties

Compound Name5-tert-butyl-6-chloro-2,3-dihydropyridine
PubChem CID121416484
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC Name5-tert-butyl-6-chloro-2,3-dihydropyridine
SMILESCC(C)(C)C1=CCCN=C1Cl
InChIInChI=1S/C9H14ClN/c1-9(2,3)7-5-4-6-11-8(7)10/h5H,4,6H2,1-3H3
InChIKeyPSBSTBUXRAWYTP-UHFFFAOYSA-N
XLogP3.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-6-chloro-2,3-dihydropyridine?
The IUPAC name of 5-tert-butyl-6-chloro-2,3-dihydropyridine (CID 121416484) is 5-tert-butyl-6-chloro-2,3-dihydropyridine.
What is the SMILES notation for 5-tert-butyl-6-chloro-2,3-dihydropyridine?
The canonical SMILES for 5-tert-butyl-6-chloro-2,3-dihydropyridine is CC(C)(C)C1=CCCN=C1Cl.
What is the InChIKey of 5-tert-butyl-6-chloro-2,3-dihydropyridine?
The InChIKey is PSBSTBUXRAWYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN/c1-9(2,3)7-5-4-6-11-8(7)10/h5H,4,6H2,1-3H3.
What are the key properties of 5-tert-butyl-6-chloro-2,3-dihydropyridine?
5-tert-butyl-6-chloro-2,3-dihydropyridine has a molecular weight of 171.67 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-6-chloro-2,3-dihydropyridine is sourced from PubChem (CID 121416484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).