3-(C,N-dimethylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one

C9H11NO3 — CID 135547425

IUPAC3-(C,N-dimethylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one
SMILESC/N=C(\C)c1c(O)cc(C)oc1=O
InChIInChI=1S/C9H11NO3/c1-5-4-7(11)8(6(2)10-3)9(12)13-5/h4,11H,1-3H3/b10-6+
InChIKeyDWSFDPZWPVACJN-UXBLZVDNSA-N
MW181.19 g/mol
LogP1.09
Rot. Bonds1

About 3-(C,N-dimethylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one

3-(C,N-dimethylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one (PubChem CID 135547425) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-(C,N-dimethylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-(C,N-dimethylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one
PubChem CID135547425
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3-(C,N-dimethylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one
SMILESC/N=C(\C)c1c(O)cc(C)oc1=O
InChIInChI=1S/C9H11NO3/c1-5-4-7(11)8(6(2)10-3)9(12)13-5/h4,11H,1-3H3/b10-6+
InChIKeyDWSFDPZWPVACJN-UXBLZVDNSA-N
XLogP1.09
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethanimidoyl-4-hydroxy-6-methyl-2H-pyran-2-one
CID 135454201
4-Hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one
CID 135454209
3-(N-butyl-C-methylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one
CID 135703627
3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
CID 135858808
Methyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate
CID 135858817
methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate
CID 135858818
methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3-methylbutanoate
CID 136224248
3-(N-butan-2-yl-C-methylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one
CID 136499090
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
3-(1-(Ethylamino)ethylidene)-6-methyl-3H-pyran-2,4-dione
CID 135454299
4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 135532221
2H-Pyran-2,4(3H)-dione, 3-[1-(ethoxyamino)ethylidene]-6-methyl-
CID 136217309

Frequently Asked Questions

What is the IUPAC name of 3-(C,N-dimethylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-(C,N-dimethylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one (CID 135547425) is 3-(C,N-dimethylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-(C,N-dimethylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-(C,N-dimethylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one is C/N=C(\C)c1c(O)cc(C)oc1=O.
What is the InChIKey of 3-(C,N-dimethylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one?
The InChIKey is DWSFDPZWPVACJN-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H11NO3/c1-5-4-7(11)8(6(2)10-3)9(12)13-5/h4,11H,1-3H3/b10-6+.
What are the key properties of 3-(C,N-dimethylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one?
3-(C,N-dimethylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one has a molecular weight of 181.19 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(C,N-dimethylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135547425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).