5-methanimidoyl-2,5-dihydropyran-6-one

C6H7NO2 — CID 57111617

IUPAC5-methanimidoyl-2,5-dihydropyran-6-one
SMILES[H]/N=C/C1C=CCOC1=O
InChIInChI=1S/C6H7NO2/c7-4-5-2-1-3-9-6(5)8/h1-2,4-5,7H,3H2/b7-4+
InChIKeyDTXLCBDWCIMDNO-QPJJXVBHSA-N
MW125.13 g/mol
LogP0.37
Rot. Bonds1

About 5-methanimidoyl-2,5-dihydropyran-6-one

5-methanimidoyl-2,5-dihydropyran-6-one (PubChem CID 57111617) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 5-methanimidoyl-2,5-dihydropyran-6-one.

Molecular Properties

Compound Name5-methanimidoyl-2,5-dihydropyran-6-one
PubChem CID57111617
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name5-methanimidoyl-2,5-dihydropyran-6-one
SMILES[H]/N=C/C1C=CCOC1=O
InChIInChI=1S/C6H7NO2/c7-4-5-2-1-3-9-6(5)8/h1-2,4-5,7H,3H2/b7-4+
InChIKeyDTXLCBDWCIMDNO-QPJJXVBHSA-N
XLogP0.37
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl 4-methanimidoylpent-2-enedioate
CID 57096989

Frequently Asked Questions

What is the IUPAC name of 5-methanimidoyl-2,5-dihydropyran-6-one?
The IUPAC name of 5-methanimidoyl-2,5-dihydropyran-6-one (CID 57111617) is 5-methanimidoyl-2,5-dihydropyran-6-one.
What is the SMILES notation for 5-methanimidoyl-2,5-dihydropyran-6-one?
The canonical SMILES for 5-methanimidoyl-2,5-dihydropyran-6-one is [H]/N=C/C1C=CCOC1=O.
What is the InChIKey of 5-methanimidoyl-2,5-dihydropyran-6-one?
The InChIKey is DTXLCBDWCIMDNO-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H7NO2/c7-4-5-2-1-3-9-6(5)8/h1-2,4-5,7H,3H2/b7-4+.
What are the key properties of 5-methanimidoyl-2,5-dihydropyran-6-one?
5-methanimidoyl-2,5-dihydropyran-6-one has a molecular weight of 125.13 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanimidoyl-2,5-dihydropyran-6-one is sourced from PubChem (CID 57111617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).