5-(C,N-dimethylcarbonimidoyl)-4-hydroxy-2-methyl-2,3-dihydropyran-6-one

C9H13NO3 — CID 135604524

IUPAC5-(C,N-dimethylcarbonimidoyl)-4-hydroxy-2-methyl-2,3-dihydropyran-6-one
SMILESC/N=C(\C)C1=C(O)CC(C)OC1=O
InChIInChI=1S/C9H13NO3/c1-5-4-7(11)8(6(2)10-3)9(12)13-5/h5,11H,4H2,1-3H3/b10-6+
InChIKeyZJKIRLMETFFGEQ-UXBLZVDNSA-N
MW183.21 g/mol
LogP1.22
Rot. Bonds1

About 5-(C,N-dimethylcarbonimidoyl)-4-hydroxy-2-methyl-2,3-dihydropyran-6-one

5-(C,N-dimethylcarbonimidoyl)-4-hydroxy-2-methyl-2,3-dihydropyran-6-one (PubChem CID 135604524) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-(C,N-dimethylcarbonimidoyl)-4-hydroxy-2-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-(C,N-dimethylcarbonimidoyl)-4-hydroxy-2-methyl-2,3-dihydropyran-6-one
PubChem CID135604524
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name5-(C,N-dimethylcarbonimidoyl)-4-hydroxy-2-methyl-2,3-dihydropyran-6-one
SMILESC/N=C(\C)C1=C(O)CC(C)OC1=O
InChIInChI=1S/C9H13NO3/c1-5-4-7(11)8(6(2)10-3)9(12)13-5/h5,11H,4H2,1-3H3/b10-6+
InChIKeyZJKIRLMETFFGEQ-UXBLZVDNSA-N
XLogP1.22
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.22
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 5-(C,N-dimethylcarbonimidoyl)-4-hydroxy-2-methyl-2,3-dihydropyran-6-one?
The IUPAC name of 5-(C,N-dimethylcarbonimidoyl)-4-hydroxy-2-methyl-2,3-dihydropyran-6-one (CID 135604524) is 5-(C,N-dimethylcarbonimidoyl)-4-hydroxy-2-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-(C,N-dimethylcarbonimidoyl)-4-hydroxy-2-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for 5-(C,N-dimethylcarbonimidoyl)-4-hydroxy-2-methyl-2,3-dihydropyran-6-one is C/N=C(\C)C1=C(O)CC(C)OC1=O.
What is the InChIKey of 5-(C,N-dimethylcarbonimidoyl)-4-hydroxy-2-methyl-2,3-dihydropyran-6-one?
The InChIKey is ZJKIRLMETFFGEQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H13NO3/c1-5-4-7(11)8(6(2)10-3)9(12)13-5/h5,11H,4H2,1-3H3/b10-6+.
What are the key properties of 5-(C,N-dimethylcarbonimidoyl)-4-hydroxy-2-methyl-2,3-dihydropyran-6-one?
5-(C,N-dimethylcarbonimidoyl)-4-hydroxy-2-methyl-2,3-dihydropyran-6-one has a molecular weight of 183.21 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(C,N-dimethylcarbonimidoyl)-4-hydroxy-2-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 135604524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).