4-methylidene-1-pyridin-2-ylhexan-2-one

C12H15NO — CID 66045043

IUPAC4-methylidene-1-pyridin-2-ylhexan-2-one
SMILESC=C(CC)CC(=O)Cc1ccccn1
InChIInChI=1S/C12H15NO/c1-3-10(2)8-12(14)9-11-6-4-5-7-13-11/h4-7H,2-3,8-9H2,1H3
InChIKeyXANRNRMEQBOOEJ-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.55
Rot. Bonds5

About 4-methylidene-1-pyridin-2-ylhexan-2-one

4-methylidene-1-pyridin-2-ylhexan-2-one (PubChem CID 66045043) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-methylidene-1-pyridin-2-ylhexan-2-one.

Molecular Properties

Compound Name4-methylidene-1-pyridin-2-ylhexan-2-one
PubChem CID66045043
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name4-methylidene-1-pyridin-2-ylhexan-2-one
SMILESC=C(CC)CC(=O)Cc1ccccn1
InChIInChI=1S/C12H15NO/c1-3-10(2)8-12(14)9-11-6-4-5-7-13-11/h4-7H,2-3,8-9H2,1H3
InChIKeyXANRNRMEQBOOEJ-UHFFFAOYSA-N
XLogP2.55
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enyl)pyridine
CID 12534227
4-amino-1-pyridin-2-ylhexan-2-one
CID 116609167
1-pyridin-2-yldecan-2-one
CID 62622628
1,4-dipyridin-2-ylbutan-2-one
CID 105108067
5-(methylamino)-1-pyridin-2-ylpentan-2-one
CID 116555736
1-(prop-2-enylamino)-3-pyridin-2-ylpropan-2-one
CID 116589890
4-methyl-1-pyridin-2-ylheptan-2-one
CID 62620777
N-[2-(ethylamino)ethyl]-2-pyridin-2-ylacetamide
CID 62659164
3-methylidene-1-pyrimidin-2-ylpentan-1-one
CID 66045752
methyl 2-oxo-3-pyridin-2-ylpropanoate
CID 13353658
N-(pyridin-2-ylmethyl)but-1-en-2-amine
CID 129060114
CID 131857449
CID 131857449

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1-pyridin-2-ylhexan-2-one?
The IUPAC name of 4-methylidene-1-pyridin-2-ylhexan-2-one (CID 66045043) is 4-methylidene-1-pyridin-2-ylhexan-2-one.
What is the SMILES notation for 4-methylidene-1-pyridin-2-ylhexan-2-one?
The canonical SMILES for 4-methylidene-1-pyridin-2-ylhexan-2-one is C=C(CC)CC(=O)Cc1ccccn1.
What is the InChIKey of 4-methylidene-1-pyridin-2-ylhexan-2-one?
The InChIKey is XANRNRMEQBOOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-10(2)8-12(14)9-11-6-4-5-7-13-11/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 4-methylidene-1-pyridin-2-ylhexan-2-one?
4-methylidene-1-pyridin-2-ylhexan-2-one has a molecular weight of 189.26 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1-pyridin-2-ylhexan-2-one is sourced from PubChem (CID 66045043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).