(2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate

C12H9N3O4 — CID 101239642

IUPAC(2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H9N3O4/c16-10-3-4-11(17)15(10)19-12(18)7-1-2-8-9(5-7)14-6-13-8/h1-2,5-6H,3-4H2,(H,13,14)
InChIKeyROHZGCKIPNPIOA-UHFFFAOYSA-N
MW259.22 g/mol
LogP0.78
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate

(2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate (PubChem CID 101239642) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate
PubChem CID101239642
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H9N3O4/c16-10-3-4-11(17)15(10)19-12(18)7-1-2-8-9(5-7)14-6-13-8/h1-2,5-6H,3-4H2,(H,13,14)
InChIKeyROHZGCKIPNPIOA-UHFFFAOYSA-N
XLogP0.78
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(3H-benzimidazol-5-yl)methanone
CID 71332789
[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]astatine
CID 15341491
(3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate
CID 18847497
(2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate
CID 12925763
[2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23744569
3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43582193
methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate)
CID 158454175
phosphonooxymethyl 3H-benzimidazole-5-carboxylate
CID 176653374
3-methoxypropyl 3H-benzimidazole-5-carboxylate
CID 126834067
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
(2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate
CID 71364832
1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione
CID 90354958

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate (CID 101239642) is (2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate is O=C(ON1C(=O)CCC1=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate?
The InChIKey is ROHZGCKIPNPIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c16-10-3-4-11(17)15(10)19-12(18)7-1-2-8-9(5-7)14-6-13-8/h1-2,5-6H,3-4H2,(H,13,14).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate has a molecular weight of 259.22 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 101239642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).