2-methylidenepyridin-3-one

C6H5NO — CID 130031862

IUPAC2-methylidenepyridin-3-one
SMILESC=C1N=CC=CC1=O
InChIInChI=1S/C6H5NO/c1-5-6(8)3-2-4-7-5/h2-4H,1H2
InChIKeyZWBTUOOEWSULRB-UHFFFAOYSA-N
MW107.11 g/mol
LogP0.71
Rot. Bonds

About 2-methylidenepyridin-3-one

2-methylidenepyridin-3-one (PubChem CID 130031862) has the molecular formula C6H5NO and a molecular weight of 107.11 g/mol. Its IUPAC name is 2-methylidenepyridin-3-one.

Molecular Properties

Compound Name2-methylidenepyridin-3-one
PubChem CID130031862
Molecular FormulaC6H5NO
Molecular Weight107.11 g/mol
Exact Mass107.04
IUPAC Name2-methylidenepyridin-3-one
SMILESC=C1N=CC=CC1=O
InChIInChI=1S/C6H5NO/c1-5-6(8)3-2-4-7-5/h2-4H,1H2
InChIKeyZWBTUOOEWSULRB-UHFFFAOYSA-N
XLogP0.71
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.11
LogP ≤ 50.71
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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Frequently Asked Questions

What is the IUPAC name of 2-methylidenepyridin-3-one?
The IUPAC name of 2-methylidenepyridin-3-one (CID 130031862) is 2-methylidenepyridin-3-one.
What is the SMILES notation for 2-methylidenepyridin-3-one?
The canonical SMILES for 2-methylidenepyridin-3-one is C=C1N=CC=CC1=O.
What is the InChIKey of 2-methylidenepyridin-3-one?
The InChIKey is ZWBTUOOEWSULRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO/c1-5-6(8)3-2-4-7-5/h2-4H,1H2.
What are the key properties of 2-methylidenepyridin-3-one?
2-methylidenepyridin-3-one has a molecular weight of 107.11 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenepyridin-3-one is sourced from PubChem (CID 130031862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).