2-methyl-3-pyridin-2-ylprop-1-ene-1,3-dione

C9H7NO2 — CID 102370650

IUPAC2-methyl-3-pyridin-2-ylprop-1-ene-1,3-dione
SMILESCC(=C=O)C(=O)c1ccccn1
InChIInChI=1S/C9H7NO2/c1-7(6-11)9(12)8-4-2-3-5-10-8/h2-5H,1H3
InChIKeyZUNHUQVFCCLJAL-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.04
Rot. Bonds2

About 2-methyl-3-pyridin-2-ylprop-1-ene-1,3-dione

2-methyl-3-pyridin-2-ylprop-1-ene-1,3-dione (PubChem CID 102370650) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-methyl-3-pyridin-2-ylprop-1-ene-1,3-dione.

Molecular Properties

Compound Name2-methyl-3-pyridin-2-ylprop-1-ene-1,3-dione
PubChem CID102370650
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name2-methyl-3-pyridin-2-ylprop-1-ene-1,3-dione
SMILESCC(=C=O)C(=O)c1ccccn1
InChIInChI=1S/C9H7NO2/c1-7(6-11)9(12)8-4-2-3-5-10-8/h2-5H,1H3
InChIKeyZUNHUQVFCCLJAL-UHFFFAOYSA-N
XLogP1.04
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-one;1-pyridin-2-ylethanone
CID 158043833
1-pyridin-2-ylethanone;dihydrochloride
CID 174550471
molecular iodine;1-pyridin-2-ylethanone
CID 169427217
bicyclo[2.2.0]hexa-1,3,5-triene;1-pyridin-2-ylethanone
CID 22757609
ethane;pyridine-2-carbonyl chloride
CID 158598971
2-chloro-1-pyridin-2-ylprop-2-en-1-one
CID 102256379
2,3-dihydroxy-1,3-dipyridin-2-ylprop-2-en-1-one
CID 139679668
gadolinium;pyridine-2-carboxylic acid
CID 175231422
ethane;pyridine-2-carbonyl fluoride
CID 161184414
1-pyridin-2-ylbutane-1,3-dione
CID 12707221
acetyl bromide;pyridine-2-carboxamide
CID 175817538
pyridine-2-carbothioic S-acid
CID 158789814

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-pyridin-2-ylprop-1-ene-1,3-dione?
The IUPAC name of 2-methyl-3-pyridin-2-ylprop-1-ene-1,3-dione (CID 102370650) is 2-methyl-3-pyridin-2-ylprop-1-ene-1,3-dione.
What is the SMILES notation for 2-methyl-3-pyridin-2-ylprop-1-ene-1,3-dione?
The canonical SMILES for 2-methyl-3-pyridin-2-ylprop-1-ene-1,3-dione is CC(=C=O)C(=O)c1ccccn1.
What is the InChIKey of 2-methyl-3-pyridin-2-ylprop-1-ene-1,3-dione?
The InChIKey is ZUNHUQVFCCLJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-7(6-11)9(12)8-4-2-3-5-10-8/h2-5H,1H3.
What are the key properties of 2-methyl-3-pyridin-2-ylprop-1-ene-1,3-dione?
2-methyl-3-pyridin-2-ylprop-1-ene-1,3-dione has a molecular weight of 161.16 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-pyridin-2-ylprop-1-ene-1,3-dione is sourced from PubChem (CID 102370650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).