1-(5-propan-2-yloxy-3-pyridinyl)prop-2-en-1-one

C11H13NO2 — CID 103453607

IUPAC1-(5-propan-2-yloxy-3-pyridinyl)prop-2-en-1-one
SMILESC=CC(=O)c1cncc(OC(C)C)c1
InChIInChI=1S/C11H13NO2/c1-4-11(13)9-5-10(7-12-6-9)14-8(2)3/h4-8H,1H2,2-3H3
InChIKeyYYHMTZPKZAVVRZ-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.24
Rot. Bonds4

About 1-(5-propan-2-yloxy-3-pyridinyl)prop-2-en-1-one

1-(5-propan-2-yloxy-3-pyridinyl)prop-2-en-1-one (PubChem CID 103453607) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-(5-propan-2-yloxy-3-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-propan-2-yloxy-3-pyridinyl)prop-2-en-1-one
PubChem CID103453607
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-(5-propan-2-yloxy-3-pyridinyl)prop-2-en-1-one
SMILESC=CC(=O)c1cncc(OC(C)C)c1
InChIInChI=1S/C11H13NO2/c1-4-11(13)9-5-10(7-12-6-9)14-8(2)3/h4-8H,1H2,2-3H3
InChIKeyYYHMTZPKZAVVRZ-UHFFFAOYSA-N
XLogP2.24
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylhex-5-en-2-yl 5-propan-2-yloxypyridine-3-carboxylate
CID 86796842
4-amino-2-methyl-1-(5-propan-2-yloxy-3-pyridinyl)butan-1-one
CID 116594885
1-(5-propan-2-yloxy-3-pyridinyl)-2-propylpentan-1-one
CID 115794638
2-amino-2-ethyl-1-(5-propan-2-yloxy-3-pyridinyl)butan-1-one
CID 116592678
(5-methylfuran-3-yl)-(5-propan-2-yloxy-3-pyridinyl)methanone
CID 115794614
2-methyl-2-methylsulfonyl-1-(5-propan-2-yloxy-3-pyridinyl)propan-1-one
CID 115794538
(2-amino-5-methylphenyl)-(5-propan-2-yloxy-3-pyridinyl)methanone
CID 116581347
3-(ethylamino)-2-methyl-1-(5-propan-2-yloxy-3-pyridinyl)propan-1-one
CID 116565258
7-amino-1-(5-propan-2-yloxy-3-pyridinyl)heptan-1-one
CID 116551477
morpholin-4-yl-(5-propan-2-yloxy-3-pyridinyl)methanone
CID 53013984
(2-methylcyclopentyl)-(5-propan-2-yloxy-3-pyridinyl)methanone
CID 107187372
2-methoxy-2-phenyl-1-(5-propan-2-yloxy-3-pyridinyl)ethanone
CID 116751567

Frequently Asked Questions

What is the IUPAC name of 1-(5-propan-2-yloxy-3-pyridinyl)prop-2-en-1-one?
The IUPAC name of 1-(5-propan-2-yloxy-3-pyridinyl)prop-2-en-1-one (CID 103453607) is 1-(5-propan-2-yloxy-3-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-propan-2-yloxy-3-pyridinyl)prop-2-en-1-one?
The canonical SMILES for 1-(5-propan-2-yloxy-3-pyridinyl)prop-2-en-1-one is C=CC(=O)c1cncc(OC(C)C)c1.
What is the InChIKey of 1-(5-propan-2-yloxy-3-pyridinyl)prop-2-en-1-one?
The InChIKey is YYHMTZPKZAVVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-4-11(13)9-5-10(7-12-6-9)14-8(2)3/h4-8H,1H2,2-3H3.
What are the key properties of 1-(5-propan-2-yloxy-3-pyridinyl)prop-2-en-1-one?
1-(5-propan-2-yloxy-3-pyridinyl)prop-2-en-1-one has a molecular weight of 191.23 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-propan-2-yloxy-3-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 103453607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).