1-(3H-pyridin-4-ylidene)pentane-2,4-dione

C10H11NO2 — CID 70354408

IUPAC1-(3H-pyridin-4-ylidene)pentane-2,4-dione
SMILESCC(=O)CC(=O)C=C1C=CN=CC1
InChIInChI=1S/C10H11NO2/c1-8(12)6-10(13)7-9-2-4-11-5-3-9/h2,4-5,7H,3,6H2,1H3
InChIKeyODTKCFVQVNBOJK-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.45
Rot. Bonds3

About 1-(3H-pyridin-4-ylidene)pentane-2,4-dione

1-(3H-pyridin-4-ylidene)pentane-2,4-dione (PubChem CID 70354408) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 1-(3H-pyridin-4-ylidene)pentane-2,4-dione.

Molecular Properties

Compound Name1-(3H-pyridin-4-ylidene)pentane-2,4-dione
PubChem CID70354408
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name1-(3H-pyridin-4-ylidene)pentane-2,4-dione
SMILESCC(=O)CC(=O)C=C1C=CN=CC1
InChIInChI=1S/C10H11NO2/c1-8(12)6-10(13)7-9-2-4-11-5-3-9/h2,4-5,7H,3,6H2,1H3
InChIKeyODTKCFVQVNBOJK-UHFFFAOYSA-N
XLogP1.45
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-pyridin-4-ylidene)pentane-2,4-dione?
The IUPAC name of 1-(3H-pyridin-4-ylidene)pentane-2,4-dione (CID 70354408) is 1-(3H-pyridin-4-ylidene)pentane-2,4-dione.
What is the SMILES notation for 1-(3H-pyridin-4-ylidene)pentane-2,4-dione?
The canonical SMILES for 1-(3H-pyridin-4-ylidene)pentane-2,4-dione is CC(=O)CC(=O)C=C1C=CN=CC1.
What is the InChIKey of 1-(3H-pyridin-4-ylidene)pentane-2,4-dione?
The InChIKey is ODTKCFVQVNBOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-8(12)6-10(13)7-9-2-4-11-5-3-9/h2,4-5,7H,3,6H2,1H3.
What are the key properties of 1-(3H-pyridin-4-ylidene)pentane-2,4-dione?
1-(3H-pyridin-4-ylidene)pentane-2,4-dione has a molecular weight of 177.20 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-pyridin-4-ylidene)pentane-2,4-dione is sourced from PubChem (CID 70354408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).