3-[(2,5-dioxopyrrol-1-yl)amino]-2,2-dimethylpropanal

C9H12N2O3 — CID 155058688

IUPAC3-[(2,5-dioxopyrrol-1-yl)amino]-2,2-dimethylpropanal
SMILESCC(C)(C=O)CNN1C(=O)C=CC1=O
InChIInChI=1S/C9H12N2O3/c1-9(2,6-12)5-10-11-7(13)3-4-8(11)14/h3-4,6,10H,5H2,1-2H3
InChIKeyXDRJLKOBCIZERN-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.36
Rot. Bonds4

About 3-[(2,5-dioxopyrrol-1-yl)amino]-2,2-dimethylpropanal

3-[(2,5-dioxopyrrol-1-yl)amino]-2,2-dimethylpropanal (PubChem CID 155058688) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-[(2,5-dioxopyrrol-1-yl)amino]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[(2,5-dioxopyrrol-1-yl)amino]-2,2-dimethylpropanal
PubChem CID155058688
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-[(2,5-dioxopyrrol-1-yl)amino]-2,2-dimethylpropanal
SMILESCC(C)(C=O)CNN1C(=O)C=CC1=O
InChIInChI=1S/C9H12N2O3/c1-9(2,6-12)5-10-11-7(13)3-4-8(11)14/h3-4,6,10H,5H2,1-2H3
InChIKeyXDRJLKOBCIZERN-UHFFFAOYSA-N
XLogP-0.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dioxopyrrol-1-yl)amino]-2,2-dimethylpropanal?
The IUPAC name of 3-[(2,5-dioxopyrrol-1-yl)amino]-2,2-dimethylpropanal (CID 155058688) is 3-[(2,5-dioxopyrrol-1-yl)amino]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[(2,5-dioxopyrrol-1-yl)amino]-2,2-dimethylpropanal?
The canonical SMILES for 3-[(2,5-dioxopyrrol-1-yl)amino]-2,2-dimethylpropanal is CC(C)(C=O)CNN1C(=O)C=CC1=O.
What is the InChIKey of 3-[(2,5-dioxopyrrol-1-yl)amino]-2,2-dimethylpropanal?
The InChIKey is XDRJLKOBCIZERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-9(2,6-12)5-10-11-7(13)3-4-8(11)14/h3-4,6,10H,5H2,1-2H3.
What are the key properties of 3-[(2,5-dioxopyrrol-1-yl)amino]-2,2-dimethylpropanal?
3-[(2,5-dioxopyrrol-1-yl)amino]-2,2-dimethylpropanal has a molecular weight of 196.21 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dioxopyrrol-1-yl)amino]-2,2-dimethylpropanal is sourced from PubChem (CID 155058688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).