3-hydroxy-4-(C-methyl-N-propylcarbonimidoyl)-2H-furan-5-one

C9H13NO3 — CID 135458291

IUPAC3-hydroxy-4-(C-methyl-N-propylcarbonimidoyl)-2H-furan-5-one
SMILESCCC/N=C(\C)C1=C(O)COC1=O
InChIInChI=1S/C9H13NO3/c1-3-4-10-6(2)8-7(11)5-13-9(8)12/h11H,3-5H2,1-2H3/b10-6+
InChIKeyNTERVDSGYXTSPU-UXBLZVDNSA-N
MW183.21 g/mol
LogP1.23
Rot. Bonds3

About 3-hydroxy-4-(C-methyl-N-propylcarbonimidoyl)-2H-furan-5-one

3-hydroxy-4-(C-methyl-N-propylcarbonimidoyl)-2H-furan-5-one (PubChem CID 135458291) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-hydroxy-4-(C-methyl-N-propylcarbonimidoyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-4-(C-methyl-N-propylcarbonimidoyl)-2H-furan-5-one
PubChem CID135458291
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-hydroxy-4-(C-methyl-N-propylcarbonimidoyl)-2H-furan-5-one
SMILESCCC/N=C(\C)C1=C(O)COC1=O
InChIInChI=1S/C9H13NO3/c1-3-4-10-6(2)8-7(11)5-13-9(8)12/h11H,3-5H2,1-2H3/b10-6+
InChIKeyNTERVDSGYXTSPU-UXBLZVDNSA-N
XLogP1.23
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.23
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 3-hydroxy-4-(C-methyl-N-propylcarbonimidoyl)-2H-furan-5-one?
The IUPAC name of 3-hydroxy-4-(C-methyl-N-propylcarbonimidoyl)-2H-furan-5-one (CID 135458291) is 3-hydroxy-4-(C-methyl-N-propylcarbonimidoyl)-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-4-(C-methyl-N-propylcarbonimidoyl)-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-4-(C-methyl-N-propylcarbonimidoyl)-2H-furan-5-one is CCC/N=C(\C)C1=C(O)COC1=O.
What is the InChIKey of 3-hydroxy-4-(C-methyl-N-propylcarbonimidoyl)-2H-furan-5-one?
The InChIKey is NTERVDSGYXTSPU-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-4-10-6(2)8-7(11)5-13-9(8)12/h11H,3-5H2,1-2H3/b10-6+.
What are the key properties of 3-hydroxy-4-(C-methyl-N-propylcarbonimidoyl)-2H-furan-5-one?
3-hydroxy-4-(C-methyl-N-propylcarbonimidoyl)-2H-furan-5-one has a molecular weight of 183.21 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(C-methyl-N-propylcarbonimidoyl)-2H-furan-5-one is sourced from PubChem (CID 135458291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).