3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]pentanoic acid

C11H15NO4 — CID 81065457

IUPAC3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]pentanoic acid
SMILESCCC(CC(=O)O)CN1C(=O)C=C(C)C1=O
InChIInChI=1S/C11H15NO4/c1-3-8(5-10(14)15)6-12-9(13)4-7(2)11(12)16/h4,8H,3,5-6H2,1-2H3,(H,14,15)
InChIKeyKVIGGDNIJSELJR-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.80
Rot. Bonds5

About 3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]pentanoic acid

3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]pentanoic acid (PubChem CID 81065457) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]pentanoic acid
PubChem CID81065457
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]pentanoic acid
SMILESCCC(CC(=O)O)CN1C(=O)C=C(C)C1=O
InChIInChI=1S/C11H15NO4/c1-3-8(5-10(14)15)6-12-9(13)4-7(2)11(12)16/h4,8H,3,5-6H2,1-2H3,(H,14,15)
InChIKeyKVIGGDNIJSELJR-UHFFFAOYSA-N
XLogP0.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 191265
CID 191265
CID 24873638
CID 24873638
CID 43345948
CID 43345948
CID 43345960
CID 43345960
CID 57212338
CID 57212338
CID 64364557
CID 64364557
CID 67336628
CID 67336628
CID 91144503
CID 91144503
CID 141804615
CID 141804615
CID 141804616
CID 141804616
CID 146207135
CID 146207135
CID 62041591
CID 62041591

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]pentanoic acid?
The IUPAC name of 3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]pentanoic acid (CID 81065457) is 3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]pentanoic acid.
What is the SMILES notation for 3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]pentanoic acid?
The canonical SMILES for 3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]pentanoic acid is CCC(CC(=O)O)CN1C(=O)C=C(C)C1=O.
What is the InChIKey of 3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]pentanoic acid?
The InChIKey is KVIGGDNIJSELJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-3-8(5-10(14)15)6-12-9(13)4-7(2)11(12)16/h4,8H,3,5-6H2,1-2H3,(H,14,15).
What are the key properties of 3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]pentanoic acid?
3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]pentanoic acid has a molecular weight of 225.24 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]pentanoic acid is sourced from PubChem (CID 81065457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).