4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanal

C9H13NO3 — CID 142459626

IUPAC4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanal
SMILESCC1CC(=O)N(CCCC=O)C1=O
InChIInChI=1S/C9H13NO3/c1-7-6-8(12)10(9(7)13)4-2-3-5-11/h5,7H,2-4,6H2,1H3
InChIKeyCKHDKMAHMOBACK-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.36
Rot. Bonds4

About 4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanal

4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanal (PubChem CID 142459626) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanal.

Molecular Properties

Compound Name4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanal
PubChem CID142459626
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanal
SMILESCC1CC(=O)N(CCCC=O)C1=O
InChIInChI=1S/C9H13NO3/c1-7-6-8(12)10(9(7)13)4-2-3-5-11/h5,7H,2-4,6H2,1H3
InChIKeyCKHDKMAHMOBACK-UHFFFAOYSA-N
XLogP0.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-butyl-3-methylpyrrolidine-2,5-dione
CID 98085422
1-butyl-3-methylpyrrolidine-2,5-dione
CID 15757781
(3S)-1,3-dimethylpyrrolidine;ethane;7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal
CID 145076534
1-(4-aminobutyl)-3-methylpyrrolidine-2,5-dione
CID 61236993
1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione
CID 62227239
1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione
CID 89185151
2-ethyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanal
CID 130295873
CID 59941556
CID 59941556
3-methyl-1-propylpyrrolidine-2,5-dione;nonane
CID 163913553
6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal
CID 139380902
1-[3-(diethylamino)propyl]-3-methylpyrrolidine-2,5-dione
CID 167599335
5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanehydrazide
CID 63578183

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanal?
The IUPAC name of 4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanal (CID 142459626) is 4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanal.
What is the SMILES notation for 4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanal?
The canonical SMILES for 4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanal is CC1CC(=O)N(CCCC=O)C1=O.
What is the InChIKey of 4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanal?
The InChIKey is CKHDKMAHMOBACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-7-6-8(12)10(9(7)13)4-2-3-5-11/h5,7H,2-4,6H2,1H3.
What are the key properties of 4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanal?
4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanal has a molecular weight of 183.21 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanal is sourced from PubChem (CID 142459626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).