6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane

C11H17NO4 — CID 165051395

IUPAC6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane
SMILESC.O=C(O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO4.CH4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15;/h5-6H,1-4,7H2,(H,14,15);1H4
InChIKeyPSHXSCBXAOIHGQ-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.19
Rot. Bonds6

About 6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane

6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane (PubChem CID 165051395) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane
PubChem CID165051395
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane
SMILESC.O=C(O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO4.CH4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15;/h5-6H,1-4,7H2,(H,14,15);1H4
InChIKeyPSHXSCBXAOIHGQ-UHFFFAOYSA-N
XLogP1.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.19
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane (CID 165051395) is 6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane is C.O=C(O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane?
The InChIKey is PSHXSCBXAOIHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4.CH4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15;/h5-6H,1-4,7H2,(H,14,15);1H4.
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane?
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane has a molecular weight of 227.26 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane is sourced from PubChem (CID 165051395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).