methyl 1-methyl-5-methylperoxypyrrole-2-carboxylate

C8H11NO4 — CID 142215940

IUPACmethyl 1-methyl-5-methylperoxypyrrole-2-carboxylate
SMILESCOOc1ccc(C(=O)OC)n1C
InChIInChI=1S/C8H11NO4/c1-9-6(8(10)11-2)4-5-7(9)13-12-3/h4-5H,1-3H3
InChIKeyOVWVLUAHCLTCGZ-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.75
Rot. Bonds3

About methyl 1-methyl-5-methylperoxypyrrole-2-carboxylate

methyl 1-methyl-5-methylperoxypyrrole-2-carboxylate (PubChem CID 142215940) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is methyl 1-methyl-5-methylperoxypyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-methylperoxypyrrole-2-carboxylate
PubChem CID142215940
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Namemethyl 1-methyl-5-methylperoxypyrrole-2-carboxylate
SMILESCOOc1ccc(C(=O)OC)n1C
InChIInChI=1S/C8H11NO4/c1-9-6(8(10)11-2)4-5-7(9)13-12-3/h4-5H,1-3H3
InChIKeyOVWVLUAHCLTCGZ-UHFFFAOYSA-N
XLogP0.75
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate
CID 58009672
methyl 5-ethynyl-1-methylpyrrole-2-carboxylate
CID 139401606
methyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate
CID 21465630
methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate
CID 117223101
methyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate
CID 171784129
methyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate
CID 134862267
methyl 1-methyl-5-(1-methylindazol-3-yl)pyrrole-2-carboxylate
CID 58883428
methyl 5-(3-aminophenyl)-1-methylpyrrole-2-carboxylate
CID 117222705
methyl 1-(2-hydroxyethyl)pyrrole-2-carboxylate
CID 83827100
methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate
CID 58326664
ethane;methyl 4-methoxy-1-methyl-6-oxopyridine-2-carboxylate
CID 145007777
methyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate
CID 86071262

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-methylperoxypyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-5-methylperoxypyrrole-2-carboxylate (CID 142215940) is methyl 1-methyl-5-methylperoxypyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-methylperoxypyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-5-methylperoxypyrrole-2-carboxylate is COOc1ccc(C(=O)OC)n1C.
What is the InChIKey of methyl 1-methyl-5-methylperoxypyrrole-2-carboxylate?
The InChIKey is OVWVLUAHCLTCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-9-6(8(10)11-2)4-5-7(9)13-12-3/h4-5H,1-3H3.
What are the key properties of methyl 1-methyl-5-methylperoxypyrrole-2-carboxylate?
methyl 1-methyl-5-methylperoxypyrrole-2-carboxylate has a molecular weight of 185.18 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-methylperoxypyrrole-2-carboxylate is sourced from PubChem (CID 142215940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).