3-methylidenepyridin-2-one

C6H5NO — CID 18522756

IUPAC3-methylidenepyridin-2-one
SMILESC=C1C=CC=NC1=O
InChIInChI=1S/C6H5NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H2
InChIKeyVUNDMIXZNMUWQN-UHFFFAOYSA-N
MW107.11 g/mol
LogP0.71
Rot. Bonds

About 3-methylidenepyridin-2-one

3-methylidenepyridin-2-one (PubChem CID 18522756) has the molecular formula C6H5NO and a molecular weight of 107.11 g/mol. Its IUPAC name is 3-methylidenepyridin-2-one.

Molecular Properties

Compound Name3-methylidenepyridin-2-one
PubChem CID18522756
Molecular FormulaC6H5NO
Molecular Weight107.11 g/mol
Exact Mass107.04
IUPAC Name3-methylidenepyridin-2-one
SMILESC=C1C=CC=NC1=O
InChIInChI=1S/C6H5NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H2
InChIKeyVUNDMIXZNMUWQN-UHFFFAOYSA-N
XLogP0.71
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
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 ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Aza-cyclohexa-2,4-dienone
CID 12489850
3-Benzazepin-2-one
CID 19092219
Carbonyl pyridone
CID 77520314
3-Carbonyl-pyridine
CID 87556379
Cyclopenta[d]pyridon
CID 91450060
Cyclohepta[c]pyridin-1-one
CID 132279945
5-Fluoro-3-methylidenepyridin-2-one
CID 72664331
5-Fluoro-3-(oxomethylidene)pyridin-2-one
CID 76225501
3-(Sulfanylidenemethylidene)pyridin-2-one
CID 22113850
3-Ethylazepin-2-one
CID 23218762
Isoquinolin-1(7H)-one
CID 45079456
6aH-3-benzazocin-4-one
CID 54522036

Frequently Asked Questions

What is the IUPAC name of 3-methylidenepyridin-2-one?
The IUPAC name of 3-methylidenepyridin-2-one (CID 18522756) is 3-methylidenepyridin-2-one.
What is the SMILES notation for 3-methylidenepyridin-2-one?
The canonical SMILES for 3-methylidenepyridin-2-one is C=C1C=CC=NC1=O.
What is the InChIKey of 3-methylidenepyridin-2-one?
The InChIKey is VUNDMIXZNMUWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H2.
What are the key properties of 3-methylidenepyridin-2-one?
3-methylidenepyridin-2-one has a molecular weight of 107.11 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenepyridin-2-one is sourced from PubChem (CID 18522756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).