6-chloro-4-propan-2-yl-1,2-dihydropyridine

C8H12ClN — CID 166830735

IUPAC6-chloro-4-propan-2-yl-1,2-dihydropyridine
SMILESCC(C)C1=CCNC(Cl)=C1
InChIInChI=1S/C8H12ClN/c1-6(2)7-3-4-10-8(9)5-7/h3,5-6,10H,4H2,1-2H3
InChIKeyUDHXHMQCOQEVND-UHFFFAOYSA-N
MW157.64 g/mol
LogP2.25
Rot. Bonds1

About 6-chloro-4-propan-2-yl-1,2-dihydropyridine

6-chloro-4-propan-2-yl-1,2-dihydropyridine (PubChem CID 166830735) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is 6-chloro-4-propan-2-yl-1,2-dihydropyridine.

Molecular Properties

Compound Name6-chloro-4-propan-2-yl-1,2-dihydropyridine
PubChem CID166830735
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name6-chloro-4-propan-2-yl-1,2-dihydropyridine
SMILESCC(C)C1=CCNC(Cl)=C1
InChIInChI=1S/C8H12ClN/c1-6(2)7-3-4-10-8(9)5-7/h3,5-6,10H,4H2,1-2H3
InChIKeyUDHXHMQCOQEVND-UHFFFAOYSA-N
XLogP2.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-propan-2-yl-1,2-dihydropyridine?
The IUPAC name of 6-chloro-4-propan-2-yl-1,2-dihydropyridine (CID 166830735) is 6-chloro-4-propan-2-yl-1,2-dihydropyridine.
What is the SMILES notation for 6-chloro-4-propan-2-yl-1,2-dihydropyridine?
The canonical SMILES for 6-chloro-4-propan-2-yl-1,2-dihydropyridine is CC(C)C1=CCNC(Cl)=C1.
What is the InChIKey of 6-chloro-4-propan-2-yl-1,2-dihydropyridine?
The InChIKey is UDHXHMQCOQEVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN/c1-6(2)7-3-4-10-8(9)5-7/h3,5-6,10H,4H2,1-2H3.
What are the key properties of 6-chloro-4-propan-2-yl-1,2-dihydropyridine?
6-chloro-4-propan-2-yl-1,2-dihydropyridine has a molecular weight of 157.64 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-propan-2-yl-1,2-dihydropyridine is sourced from PubChem (CID 166830735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).