methyl 6-acetylimino-2-hydroxycyclohexene-1-carboxylate

C10H13NO4 — CID 156745001

IUPACmethyl 6-acetylimino-2-hydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O)CCC/C1=N\C(C)=O
InChIInChI=1S/C10H13NO4/c1-6(12)11-7-4-3-5-8(13)9(7)10(14)15-2/h13H,3-5H2,1-2H3/b11-7+
InChIKeyHXLDCQXVPHUQJD-YRNVUSSQSA-N
MW211.22 g/mol
LogP1.14
Rot. Bonds1

About methyl 6-acetylimino-2-hydroxycyclohexene-1-carboxylate

methyl 6-acetylimino-2-hydroxycyclohexene-1-carboxylate (PubChem CID 156745001) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl 6-acetylimino-2-hydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetylimino-2-hydroxycyclohexene-1-carboxylate
PubChem CID156745001
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namemethyl 6-acetylimino-2-hydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O)CCC/C1=N\C(C)=O
InChIInChI=1S/C10H13NO4/c1-6(12)11-7-4-3-5-8(13)9(7)10(14)15-2/h13H,3-5H2,1-2H3/b11-7+
InChIKeyHXLDCQXVPHUQJD-YRNVUSSQSA-N
XLogP1.14
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.14
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 methyl 6-acetylimino-2-hydroxycyclohexene-1-carboxylate?
The IUPAC name of methyl 6-acetylimino-2-hydroxycyclohexene-1-carboxylate (CID 156745001) is methyl 6-acetylimino-2-hydroxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl 6-acetylimino-2-hydroxycyclohexene-1-carboxylate?
The canonical SMILES for methyl 6-acetylimino-2-hydroxycyclohexene-1-carboxylate is COC(=O)C1=C(O)CCC/C1=N\C(C)=O.
What is the InChIKey of methyl 6-acetylimino-2-hydroxycyclohexene-1-carboxylate?
The InChIKey is HXLDCQXVPHUQJD-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H13NO4/c1-6(12)11-7-4-3-5-8(13)9(7)10(14)15-2/h13H,3-5H2,1-2H3/b11-7+.
What are the key properties of methyl 6-acetylimino-2-hydroxycyclohexene-1-carboxylate?
methyl 6-acetylimino-2-hydroxycyclohexene-1-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetylimino-2-hydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 156745001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).