1-(2,3-dihydropyridin-4-yl)propan-2-one;propane

C11H19NO — CID 143803198

IUPAC1-(2,3-dihydropyridin-4-yl)propan-2-one;propane
SMILESCC(=O)CC1=CC=NCC1.CCC
InChIInChI=1S/C8H11NO.C3H8/c1-7(10)6-8-2-4-9-5-3-8;1-3-2/h2,4H,3,5-6H2,1H3;3H2,1-2H3
InChIKeyISBPAWSGJLOZER-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.78
Rot. Bonds2

About 1-(2,3-dihydropyridin-4-yl)propan-2-one;propane

1-(2,3-dihydropyridin-4-yl)propan-2-one;propane (PubChem CID 143803198) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-(2,3-dihydropyridin-4-yl)propan-2-one;propane.

Molecular Properties

Compound Name1-(2,3-dihydropyridin-4-yl)propan-2-one;propane
PubChem CID143803198
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-(2,3-dihydropyridin-4-yl)propan-2-one;propane
SMILESCC(=O)CC1=CC=NCC1.CCC
InChIInChI=1S/C8H11NO.C3H8/c1-7(10)6-8-2-4-9-5-3-8;1-3-2/h2,4H,3,5-6H2,1H3;3H2,1-2H3
InChIKeyISBPAWSGJLOZER-UHFFFAOYSA-N
XLogP2.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydropyridin-4-yl)propan-2-one;propane?
The IUPAC name of 1-(2,3-dihydropyridin-4-yl)propan-2-one;propane (CID 143803198) is 1-(2,3-dihydropyridin-4-yl)propan-2-one;propane.
What is the SMILES notation for 1-(2,3-dihydropyridin-4-yl)propan-2-one;propane?
The canonical SMILES for 1-(2,3-dihydropyridin-4-yl)propan-2-one;propane is CC(=O)CC1=CC=NCC1.CCC.
What is the InChIKey of 1-(2,3-dihydropyridin-4-yl)propan-2-one;propane?
The InChIKey is ISBPAWSGJLOZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO.C3H8/c1-7(10)6-8-2-4-9-5-3-8;1-3-2/h2,4H,3,5-6H2,1H3;3H2,1-2H3.
What are the key properties of 1-(2,3-dihydropyridin-4-yl)propan-2-one;propane?
1-(2,3-dihydropyridin-4-yl)propan-2-one;propane has a molecular weight of 181.28 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydropyridin-4-yl)propan-2-one;propane is sourced from PubChem (CID 143803198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).