1-(4-methyl-3-pyridinyl)prop-2-en-1-one

C9H9NO — CID 112704889

IUPAC1-(4-methyl-3-pyridinyl)prop-2-en-1-one
SMILESC=CC(=O)c1cnccc1C
InChIInChI=1S/C9H9NO/c1-3-9(11)8-6-10-5-4-7(8)2/h3-6H,1H2,2H3
InChIKeyCDMLJVVUSSPHCO-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.76
Rot. Bonds2

About 1-(4-methyl-3-pyridinyl)prop-2-en-1-one

1-(4-methyl-3-pyridinyl)prop-2-en-1-one (PubChem CID 112704889) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-(4-methyl-3-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-methyl-3-pyridinyl)prop-2-en-1-one
PubChem CID112704889
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name1-(4-methyl-3-pyridinyl)prop-2-en-1-one
SMILESC=CC(=O)c1cnccc1C
InChIInChI=1S/C9H9NO/c1-3-9(11)8-6-10-5-4-7(8)2/h3-6H,1H2,2H3
InChIKeyCDMLJVVUSSPHCO-UHFFFAOYSA-N
XLogP1.76
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(dimethylamino)-3-pyridinyl]prop-2-en-1-one
CID 175080567
methyl 4-methylpyridine-3-carboxylate
CID 10877301
4-methylpyridine-3-carbonyl chloride
CID 22386188
N-(4-methyl-3-pyridinyl)prop-2-enamide
CID 63327303
2-methoxy-2-methyl-1-(4-methyl-3-pyridinyl)propan-1-one
CID 79196818
(Z)-2-ethyl-1-(4-methyl-3-pyridinyl)but-2-en-1-one
CID 103447311
(5-bromo-4-methyl-3-pyridinyl)-(4-methyl-3-pyridinyl)methanone
CID 75406822
2-fluoro-2-methyl-1-(4-methyl-3-pyridinyl)propan-1-one
CID 130562265
(4-methyl-3-pyridinyl)-pyrimidin-5-ylmethanone
CID 114877527
2-bromo-1-(4-methyl-3-pyridinyl)ethanone;hydrochloride
CID 86636889
2-(dimethylamino)-1-(4-methyl-3-pyridinyl)ethanone
CID 79078017
2-hydroxy-2-methyl-1-(4-methyl-3-pyridinyl)butan-1-one
CID 103446599

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-pyridinyl)prop-2-en-1-one?
The IUPAC name of 1-(4-methyl-3-pyridinyl)prop-2-en-1-one (CID 112704889) is 1-(4-methyl-3-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-methyl-3-pyridinyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-methyl-3-pyridinyl)prop-2-en-1-one is C=CC(=O)c1cnccc1C.
What is the InChIKey of 1-(4-methyl-3-pyridinyl)prop-2-en-1-one?
The InChIKey is CDMLJVVUSSPHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-3-9(11)8-6-10-5-4-7(8)2/h3-6H,1H2,2H3.
What are the key properties of 1-(4-methyl-3-pyridinyl)prop-2-en-1-one?
1-(4-methyl-3-pyridinyl)prop-2-en-1-one has a molecular weight of 147.18 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 112704889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).