(2,5-dioxopyrrolidin-1-yl) 1-methylimidazole-4-carboxylate

C9H9N3O4 — CID 101239643

IUPAC(2,5-dioxopyrrolidin-1-yl) 1-methylimidazole-4-carboxylate
SMILESCn1cnc(C(=O)ON2C(=O)CCC2=O)c1
InChIInChI=1S/C9H9N3O4/c1-11-4-6(10-5-11)9(15)16-12-7(13)2-3-8(12)14/h4-5H,2-3H2,1H3
InChIKeySJQPECWVSPTJJU-UHFFFAOYSA-N
MW223.19 g/mol
LogP-0.36
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) 1-methylimidazole-4-carboxylate

(2,5-dioxopyrrolidin-1-yl) 1-methylimidazole-4-carboxylate (PubChem CID 101239643) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 1-methylimidazole-4-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 1-methylimidazole-4-carboxylate
PubChem CID101239643
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 1-methylimidazole-4-carboxylate
SMILESCn1cnc(C(=O)ON2C(=O)CCC2=O)c1
InChIInChI=1S/C9H9N3O4/c1-11-4-6(10-5-11)9(15)16-12-7(13)2-3-8(12)14/h4-5H,2-3H2,1H3
InChIKeySJQPECWVSPTJJU-UHFFFAOYSA-N
XLogP-0.36
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 1-methylpyrazole-4-carboxylate
CID 155920798
(2,5-dioxopyrrolidin-1-yl) 4-chloropyridine-2-carboxylate
CID 154824703
(1-methylimidazol-4-yl)-pyrrolidin-1-ylmethanone
CID 20703282
(2,5-dioxopyrrolidin-1-yl) 6-(trifluoromethyl)pyridine-2-carboxylate
CID 154824711
N-(cyclopropylmethyl)-1-methylimidazole-4-carboxamide
CID 130626722
cyclohexyl-(1-methylimidazol-4-yl)methanone
CID 107976351
4-methyl-2-(1-methylimidazole-4-carbonyl)cyclohexan-1-one
CID 107972672
(2,5-dioxopyrrolidin-1-yl) 3-fluoropyridine-2-carboxylate
CID 154824707
methyl 2-[methyl-(1-methylimidazole-4-carbonyl)amino]acetate
CID 103858595
(2,5-dioxopyrrolidin-1-yl) 3-bromopyridine-2-carboxylate
CID 172647201
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
1-methyl-N-pyrrolidin-1-ylimidazole-4-carboxamide
CID 20703287

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-methylimidazole-4-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-methylimidazole-4-carboxylate (CID 101239643) is (2,5-dioxopyrrolidin-1-yl) 1-methylimidazole-4-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 1-methylimidazole-4-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 1-methylimidazole-4-carboxylate is Cn1cnc(C(=O)ON2C(=O)CCC2=O)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 1-methylimidazole-4-carboxylate?
The InChIKey is SJQPECWVSPTJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4/c1-11-4-6(10-5-11)9(15)16-12-7(13)2-3-8(12)14/h4-5H,2-3H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 1-methylimidazole-4-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 1-methylimidazole-4-carboxylate has a molecular weight of 223.19 g/mol, XLogP of -0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 1-methylimidazole-4-carboxylate is sourced from PubChem (CID 101239643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).