6-(2,5-dioxopyrrol-3-yl)hexanoic acid

C10H13NO4 — CID 22114220

IUPAC6-(2,5-dioxopyrrol-3-yl)hexanoic acid
SMILESO=C(O)CCCCCC1=CC(=O)NC1=O
InChIInChI=1S/C10H13NO4/c12-8-6-7(10(15)11-8)4-2-1-3-5-9(13)14/h6H,1-5H2,(H,13,14)(H,11,12,15)
InChIKeyRNTZJKHCWWZKSK-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.60
Rot. Bonds6

About 6-(2,5-dioxopyrrol-3-yl)hexanoic acid

6-(2,5-dioxopyrrol-3-yl)hexanoic acid (PubChem CID 22114220) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-3-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-3-yl)hexanoic acid
PubChem CID22114220
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name6-(2,5-dioxopyrrol-3-yl)hexanoic acid
SMILESO=C(O)CCCCCC1=CC(=O)NC1=O
InChIInChI=1S/C10H13NO4/c12-8-6-7(10(15)11-8)4-2-1-3-5-9(13)14/h6H,1-5H2,(H,13,14)(H,11,12,15)
InChIKeyRNTZJKHCWWZKSK-UHFFFAOYSA-N
XLogP0.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dioxopyrrol-3-yl)propylcarbamic acid
CID 91057057
3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione
CID 67842865
11-(3-oxocyclopropen-1-yl)undecanoic acid
CID 10243288
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-3-yl)hexanoic acid?
The IUPAC name of 6-(2,5-dioxopyrrol-3-yl)hexanoic acid (CID 22114220) is 6-(2,5-dioxopyrrol-3-yl)hexanoic acid.
What is the SMILES notation for 6-(2,5-dioxopyrrol-3-yl)hexanoic acid?
The canonical SMILES for 6-(2,5-dioxopyrrol-3-yl)hexanoic acid is O=C(O)CCCCCC1=CC(=O)NC1=O.
What is the InChIKey of 6-(2,5-dioxopyrrol-3-yl)hexanoic acid?
The InChIKey is RNTZJKHCWWZKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c12-8-6-7(10(15)11-8)4-2-1-3-5-9(13)14/h6H,1-5H2,(H,13,14)(H,11,12,15).
What are the key properties of 6-(2,5-dioxopyrrol-3-yl)hexanoic acid?
6-(2,5-dioxopyrrol-3-yl)hexanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-3-yl)hexanoic acid is sourced from PubChem (CID 22114220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).