(2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate

C12H12N4O4 — CID 12925763

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1cccc(C(=O)ON2C(=O)CCC2=O)c1
InChIInChI=1S/C12H12N4O4/c13-12(14)15-8-3-1-2-7(6-8)11(19)20-16-9(17)4-5-10(16)18/h1-3,6H,4-5H2,(H4,13,14,15)
InChIKeyTZMGGIPLDLURRW-UHFFFAOYSA-N
MW276.25 g/mol
LogP-0.19
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate

(2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate (PubChem CID 12925763) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate
PubChem CID12925763
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1cccc(C(=O)ON2C(=O)CCC2=O)c1
InChIInChI=1S/C12H12N4O4/c13-12(14)15-8-3-1-2-7(6-8)11(19)20-16-9(17)4-5-10(16)18/h1-3,6H,4-5H2,(H4,13,14,15)
InChIKeyTZMGGIPLDLURRW-UHFFFAOYSA-N
XLogP-0.19
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]astatine
CID 15341491
(2,5-dioxopyrrolidin-1-yl) 3-(125I)iodobenzoate
CID 15597939
(2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate
CID 101239642
2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine
CID 90644413
(2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate
CID 71308877
(2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate
CID 50739417
(2,5-dioxopyrrolidin-1-yl) 3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate
CID 175661840
bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate
CID 146663056
(2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate
CID 168613227
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
CID 10687939
CID 10687939
(2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate
CID 71364832

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate (CID 12925763) is (2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate is NC(N)=Nc1cccc(C(=O)ON2C(=O)CCC2=O)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate?
The InChIKey is TZMGGIPLDLURRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c13-12(14)15-8-3-1-2-7(6-8)11(19)20-16-9(17)4-5-10(16)18/h1-3,6H,4-5H2,(H4,13,14,15).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate?
(2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate has a molecular weight of 276.25 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 12925763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).