2H-pyridin-3-ylidenemethanone

C6H5NO — CID 87556379

IUPAC2H-pyridin-3-ylidenemethanone
SMILESO=C=C1C=CC=NC1
InChIInChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-3H,4H2
InChIKeyDEOSWBTWTQCNAK-UHFFFAOYSA-N
MW107.11 g/mol
LogP0.38
Rot. Bonds

About 2H-pyridin-3-ylidenemethanone

2H-pyridin-3-ylidenemethanone (PubChem CID 87556379) has the molecular formula C6H5NO and a molecular weight of 107.11 g/mol. Its IUPAC name is 2H-pyridin-3-ylidenemethanone.

Molecular Properties

Compound Name2H-pyridin-3-ylidenemethanone
PubChem CID87556379
Molecular FormulaC6H5NO
Molecular Weight107.11 g/mol
Exact Mass107.04
IUPAC Name2H-pyridin-3-ylidenemethanone
SMILESO=C=C1C=CC=NC1
InChIInChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-3H,4H2
InChIKeyDEOSWBTWTQCNAK-UHFFFAOYSA-N
XLogP0.38
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 ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-pyridin-3-ylidenemethanone?
The IUPAC name of 2H-pyridin-3-ylidenemethanone (CID 87556379) is 2H-pyridin-3-ylidenemethanone.
What is the SMILES notation for 2H-pyridin-3-ylidenemethanone?
The canonical SMILES for 2H-pyridin-3-ylidenemethanone is O=C=C1C=CC=NC1.
What is the InChIKey of 2H-pyridin-3-ylidenemethanone?
The InChIKey is DEOSWBTWTQCNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-3H,4H2.
What are the key properties of 2H-pyridin-3-ylidenemethanone?
2H-pyridin-3-ylidenemethanone has a molecular weight of 107.11 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyridin-3-ylidenemethanone is sourced from PubChem (CID 87556379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).