sodium 4-(2,5-dioxopyrrol-1-yl)butanoate

C8H8NNaO4 — CID 121347902

IUPACsodium 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESO=C([O-])CCCN1C(=O)C=CC1=O.[Na+]
InChIInChI=1S/C8H9NO4.Na/c10-6-3-4-7(11)9(6)5-1-2-8(12)13;/h3-4H,1-2,5H2,(H,12,13);/q;+1/p-1
InChIKeyOICRJRFMSIHMLQ-UHFFFAOYSA-M
MW205.14 g/mol
LogP-4.55
Rot. Bonds4

About sodium 4-(2,5-dioxopyrrol-1-yl)butanoate

sodium 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 121347902) has the molecular formula C8H8NNaO4 and a molecular weight of 205.14 g/mol. Its IUPAC name is sodium 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Namesodium 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID121347902
Molecular FormulaC8H8NNaO4
Molecular Weight205.14 g/mol
Exact Mass205.04
IUPAC Namesodium 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESO=C([O-])CCCN1C(=O)C=CC1=O.[Na+]
InChIInChI=1S/C8H9NO4.Na/c10-6-3-4-7(11)9(6)5-1-2-8(12)13;/h3-4H,1-2,5H2,(H,12,13);/q;+1/p-1
InChIKeyOICRJRFMSIHMLQ-UHFFFAOYSA-M
XLogP-4.55
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.14
LogP ≤ 5-4.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Maleimidobutyric Acid
CID 3404904
N-(gamma-Maleimidobutyryloxy)succinimide
CID 133440
Methyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoate
CID 11629774
(2,5-Dioxopyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 11821930
Thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 21351005
4-(2,5-Dioxopyrrol-1-yl)butanoate
CID 22907752
N-Maleoyl-5-NH2butyric acid,Et ester
CID 23274068
Butyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69336081
Propyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69337299
Pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69338003
4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylbutanoic acid
CID 70977734
4-(2,5-Dioxopyrrol-1-yl)butanoyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 87396636

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of sodium 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 121347902) is sodium 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for sodium 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for sodium 4-(2,5-dioxopyrrol-1-yl)butanoate is O=C([O-])CCCN1C(=O)C=CC1=O.[Na+].
What is the InChIKey of sodium 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is OICRJRFMSIHMLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO4.Na/c10-6-3-4-7(11)9(6)5-1-2-8(12)13;/h3-4H,1-2,5H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 4-(2,5-dioxopyrrol-1-yl)butanoate?
sodium 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 205.14 g/mol, XLogP of -4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 121347902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).