4-(3-methanimidoyl-4-oxopentyl)-2,3-dihydropyran-6-one

C11H15NO3 — CID 163834584

IUPAC4-(3-methanimidoyl-4-oxopentyl)-2,3-dihydropyran-6-one
SMILES[H]/N=C/C(CCC1=CC(=O)OCC1)C(C)=O
InChIInChI=1S/C11H15NO3/c1-8(13)10(7-12)3-2-9-4-5-15-11(14)6-9/h6-7,10,12H,2-5H2,1H3/b12-7+
InChIKeyOGPNITOTHDKBST-KPKJPENVSA-N
MW209.24 g/mol
LogP1.49
Rot. Bonds5

About 4-(3-methanimidoyl-4-oxopentyl)-2,3-dihydropyran-6-one

4-(3-methanimidoyl-4-oxopentyl)-2,3-dihydropyran-6-one (PubChem CID 163834584) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 4-(3-methanimidoyl-4-oxopentyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-(3-methanimidoyl-4-oxopentyl)-2,3-dihydropyran-6-one
PubChem CID163834584
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name4-(3-methanimidoyl-4-oxopentyl)-2,3-dihydropyran-6-one
SMILES[H]/N=C/C(CCC1=CC(=O)OCC1)C(C)=O
InChIInChI=1S/C11H15NO3/c1-8(13)10(7-12)3-2-9-4-5-15-11(14)6-9/h6-7,10,12H,2-5H2,1H3/b12-7+
InChIKeyOGPNITOTHDKBST-KPKJPENVSA-N
XLogP1.49
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methanimidoyl-4-oxopentyl)-2,3-dihydropyran-6-one?
The IUPAC name of 4-(3-methanimidoyl-4-oxopentyl)-2,3-dihydropyran-6-one (CID 163834584) is 4-(3-methanimidoyl-4-oxopentyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-(3-methanimidoyl-4-oxopentyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 4-(3-methanimidoyl-4-oxopentyl)-2,3-dihydropyran-6-one is [H]/N=C/C(CCC1=CC(=O)OCC1)C(C)=O.
What is the InChIKey of 4-(3-methanimidoyl-4-oxopentyl)-2,3-dihydropyran-6-one?
The InChIKey is OGPNITOTHDKBST-KPKJPENVSA-N. The full InChI is InChI=1S/C11H15NO3/c1-8(13)10(7-12)3-2-9-4-5-15-11(14)6-9/h6-7,10,12H,2-5H2,1H3/b12-7+.
What are the key properties of 4-(3-methanimidoyl-4-oxopentyl)-2,3-dihydropyran-6-one?
4-(3-methanimidoyl-4-oxopentyl)-2,3-dihydropyran-6-one has a molecular weight of 209.24 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methanimidoyl-4-oxopentyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 163834584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).