3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one

C12H17NO4 — CID 173457726

IUPAC3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one
SMILESCCCc1cc(O)c(C(C)=NOCC)c(=O)o1
InChIInChI=1S/C12H17NO4/c1-4-6-9-7-10(14)11(12(15)17-9)8(3)13-16-5-2/h7,14H,4-6H2,1-3H3
InChIKeyMAOYTRCHZCDQHK-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.06
Rot. Bonds5

About 3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one

3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one (PubChem CID 173457726) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one.

Molecular Properties

Compound Name3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one
PubChem CID173457726
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one
SMILESCCCc1cc(O)c(C(C)=NOCC)c(=O)o1
InChIInChI=1S/C12H17NO4/c1-4-6-9-7-10(14)11(12(15)17-9)8(3)13-16-5-2/h7,14H,4-6H2,1-3H3
InChIKeyMAOYTRCHZCDQHK-UHFFFAOYSA-N
XLogP2.06
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethanimidoyl-4-hydroxy-6-methyl-2H-pyran-2-one
CID 135454201
3,3'-[(1E,1'E)-Hydrazine-1,2-diylidenebis(ethan-1-yl-1-ylidene)]bis(4-hydroxy-6-methyl-2H-pyran-2-one)
CID 168303232
Ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate
CID 142756194
4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 135532221
3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one
CID 135740286
4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one
CID 135740287
[6-methyl-2-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)pyran-4-yl] propanoate
CID 54249063
7-ethoxyimino-3-ethyl-4-hydroxy-8-methyl-6H-chromen-2-one
CID 88250056
ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate
CID 122521217
2H-Pyran-2,4(3H)-dione, 3-[1-(ethoxyamino)ethylidene]-6-methyl-
CID 136217309
3-(1-allyloxyaminopropylidene)-6-ethyl-3,4-dihydro-2H-pyrane-2,4-dione
CID 136230272
3-(1-ethoxyaminopropylidene)-6-ethyl-3,4-dihydro-2H-pyrane-2,4-dione
CID 136230273

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one?
The IUPAC name of 3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one (CID 173457726) is 3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one.
What is the SMILES notation for 3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one?
The canonical SMILES for 3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one is CCCc1cc(O)c(C(C)=NOCC)c(=O)o1.
What is the InChIKey of 3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one?
The InChIKey is MAOYTRCHZCDQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-6-9-7-10(14)11(12(15)17-9)8(3)13-16-5-2/h7,14H,4-6H2,1-3H3.
What are the key properties of 3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one?
3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one has a molecular weight of 239.27 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one is sourced from PubChem (CID 173457726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).