3-amino-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzamide

C12H14N4O3 — CID 112579182

IUPAC3-amino-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzamide
SMILESCN1C(=O)CC(Nc2c(N)cccc2C(N)=O)C1=O
InChIInChI=1S/C12H14N4O3/c1-16-9(17)5-8(12(16)19)15-10-6(11(14)18)3-2-4-7(10)13/h2-4,8,15H,5,13H2,1H3,(H2,14,18)
InChIKeyBRLHYZXBOOYPBZ-UHFFFAOYSA-N
MW262.27 g/mol
LogP-0.46
Rot. Bonds3

About 3-amino-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzamide

3-amino-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzamide (PubChem CID 112579182) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-amino-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzamide.

Molecular Properties

Compound Name3-amino-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzamide
PubChem CID112579182
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3-amino-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzamide
SMILESCN1C(=O)CC(Nc2c(N)cccc2C(N)=O)C1=O
InChIInChI=1S/C12H14N4O3/c1-16-9(17)5-8(12(16)19)15-10-6(11(14)18)3-2-4-7(10)13/h2-4,8,15H,5,13H2,1H3,(H2,14,18)
InChIKeyBRLHYZXBOOYPBZ-UHFFFAOYSA-N
XLogP-0.46
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzamide?
The IUPAC name of 3-amino-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzamide (CID 112579182) is 3-amino-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzamide.
What is the SMILES notation for 3-amino-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzamide?
The canonical SMILES for 3-amino-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzamide is CN1C(=O)CC(Nc2c(N)cccc2C(N)=O)C1=O.
What is the InChIKey of 3-amino-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzamide?
The InChIKey is BRLHYZXBOOYPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-16-9(17)5-8(12(16)19)15-10-6(11(14)18)3-2-4-7(10)13/h2-4,8,15H,5,13H2,1H3,(H2,14,18).
What are the key properties of 3-amino-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzamide?
3-amino-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzamide has a molecular weight of 262.27 g/mol, XLogP of -0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzamide is sourced from PubChem (CID 112579182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).