[4-(2,5-dioxopyrrol-1-yl)cyclohexyl] methanimidate

C11H14N2O3 — CID 118680629

IUPAC[4-(2,5-dioxopyrrol-1-yl)cyclohexyl] methanimidate
SMILES[H]/N=C/OC1CCC(N2C(=O)C=CC2=O)CC1
InChIInChI=1S/C11H14N2O3/c12-7-16-9-3-1-8(2-4-9)13-10(14)5-6-11(13)15/h5-9,12H,1-4H2/b12-7+
InChIKeyRTBQAOIHJMMCIX-KPKJPENVSA-N
MW222.24 g/mol
LogP0.85
Rot. Bonds3

About [4-(2,5-dioxopyrrol-1-yl)cyclohexyl] methanimidate

[4-(2,5-dioxopyrrol-1-yl)cyclohexyl] methanimidate (PubChem CID 118680629) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrol-1-yl)cyclohexyl] methanimidate.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrol-1-yl)cyclohexyl] methanimidate
PubChem CID118680629
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name[4-(2,5-dioxopyrrol-1-yl)cyclohexyl] methanimidate
SMILES[H]/N=C/OC1CCC(N2C(=O)C=CC2=O)CC1
InChIInChI=1S/C11H14N2O3/c12-7-16-9-3-1-8(2-4-9)13-10(14)5-6-11(13)15/h5-9,12H,1-4H2/b12-7+
InChIKeyRTBQAOIHJMMCIX-KPKJPENVSA-N
XLogP0.85
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxopyrrol-1-yl)cyclohexyl] methanimidate?
The IUPAC name of [4-(2,5-dioxopyrrol-1-yl)cyclohexyl] methanimidate (CID 118680629) is [4-(2,5-dioxopyrrol-1-yl)cyclohexyl] methanimidate.
What is the SMILES notation for [4-(2,5-dioxopyrrol-1-yl)cyclohexyl] methanimidate?
The canonical SMILES for [4-(2,5-dioxopyrrol-1-yl)cyclohexyl] methanimidate is [H]/N=C/OC1CCC(N2C(=O)C=CC2=O)CC1.
What is the InChIKey of [4-(2,5-dioxopyrrol-1-yl)cyclohexyl] methanimidate?
The InChIKey is RTBQAOIHJMMCIX-KPKJPENVSA-N. The full InChI is InChI=1S/C11H14N2O3/c12-7-16-9-3-1-8(2-4-9)13-10(14)5-6-11(13)15/h5-9,12H,1-4H2/b12-7+.
What are the key properties of [4-(2,5-dioxopyrrol-1-yl)cyclohexyl] methanimidate?
[4-(2,5-dioxopyrrol-1-yl)cyclohexyl] methanimidate has a molecular weight of 222.24 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxopyrrol-1-yl)cyclohexyl] methanimidate is sourced from PubChem (CID 118680629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).