6-(2,5-dioxopyrrol-1-yl)hexanal;ethane

C12H19NO3 — CID 144703023

IUPAC6-(2,5-dioxopyrrol-1-yl)hexanal;ethane
SMILESCC.O=CCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO3.C2H6/c12-8-4-2-1-3-7-11-9(13)5-6-10(11)14;1-2/h5-6,8H,1-4,7H2;1-2H3
InChIKeyYIXNDIHCNXQGMJ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.70
Rot. Bonds6

About 6-(2,5-dioxopyrrol-1-yl)hexanal;ethane

6-(2,5-dioxopyrrol-1-yl)hexanal;ethane (PubChem CID 144703023) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)hexanal;ethane.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)hexanal;ethane
PubChem CID144703023
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name6-(2,5-dioxopyrrol-1-yl)hexanal;ethane
SMILESCC.O=CCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO3.C2H6/c12-8-4-2-1-3-7-11-9(13)5-6-10(11)14;1-2/h5-6,8H,1-4,7H2;1-2H3
InChIKeyYIXNDIHCNXQGMJ-UHFFFAOYSA-N
XLogP1.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.70
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'}

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Related Compounds

6-Maleimido-1-hexanal
CID 22328222
1-(6-Oxoheptyl)pyrrole-2,5-dione
CID 20678811
1H-Pyrrole-1-butanal, 2,5-dihydro-2,5-dioxo-
CID 21829820
1-(4-Oxononyl)pyrrole-2,5-dione
CID 58312285
(E)-N-(6-oxohexyl)but-2-enamide
CID 59097919
1-pentanoyl-2H-pyrrol-5-one
CID 69893815
1-(7-Oxoundecyl)pyrrole-2,5-dione
CID 70930945
N-(6-oxohexyl)but-2-enamide
CID 72516055
1-(7-Oxooctyl)pyrrole-2,5-dione
CID 89582430
1-(6-Oxooctyl)pyrrole-2,5-dione
CID 91495276
1-(6-Oxononyl)pyrrole-2,5-dione
CID 117725099
6-(2,5-Dioxopyrrol-1-yl)heptanal
CID 118881002

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)hexanal;ethane?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)hexanal;ethane (CID 144703023) is 6-(2,5-dioxopyrrol-1-yl)hexanal;ethane.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)hexanal;ethane?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)hexanal;ethane is CC.O=CCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)hexanal;ethane?
The InChIKey is YIXNDIHCNXQGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3.C2H6/c12-8-4-2-1-3-7-11-9(13)5-6-10(11)14;1-2/h5-6,8H,1-4,7H2;1-2H3.
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)hexanal;ethane?
6-(2,5-dioxopyrrol-1-yl)hexanal;ethane has a molecular weight of 225.29 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)hexanal;ethane is sourced from PubChem (CID 144703023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).