1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate

C12H15NO4 — CID 19604116

IUPAC1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate
SMILESC[N+]1(C2(C(=O)[O-])CCCCC2)C(=O)C=CC1=O
InChIInChI=1S/C12H15NO4/c1-13(9(14)5-6-10(13)15)12(11(16)17)7-3-2-4-8-12/h5-6H,2-4,7-8H2,1H3
InChIKeyYGHNCXYUJRYPOL-UHFFFAOYSA-N
MW237.25 g/mol
LogP-0.49
Rot. Bonds2

About 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate

1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate (PubChem CID 19604116) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate
PubChem CID19604116
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate
SMILESC[N+]1(C2(C(=O)[O-])CCCCC2)C(=O)C=CC1=O
InChIInChI=1S/C12H15NO4/c1-13(9(14)5-6-10(13)15)12(11(16)17)7-3-2-4-8-12/h5-6H,2-4,7-8H2,1H3
InChIKeyYGHNCXYUJRYPOL-UHFFFAOYSA-N
XLogP-0.49
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-Methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid
CID 19604117
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 22245563
2-Cyclohexyl-2-(2,5-dioxopyrrol-1-yl)acetic acid
CID 54902244
1-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 61289905
2-Cyclohexyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid
CID 54902102
1-(3-Methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 61290096
1-(2,5-Dioxopyrrol-1-yl)-4-methylcyclohexane-1-carboxylic acid
CID 61291437
1-(2,5-Dioxopyrrol-1-yl)-3-methylcyclohexane-1-carboxylic acid
CID 61291680

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate (CID 19604116) is 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate is C[N+]1(C2(C(=O)[O-])CCCCC2)C(=O)C=CC1=O.
What is the InChIKey of 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate?
The InChIKey is YGHNCXYUJRYPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-13(9(14)5-6-10(13)15)12(11(16)17)7-3-2-4-8-12/h5-6H,2-4,7-8H2,1H3.
What are the key properties of 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate?
1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate has a molecular weight of 237.25 g/mol, XLogP of -0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19604116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).