6-(2,5-dioxopyrrol-1-yl)-2,2,3,3-tetratritiohexanal

C10H13NO3 — CID 173425133

IUPAC6-(2,5-dioxopyrrol-1-yl)-2,2,3,3-tetratritiohexanal
SMILES[3H]C([3H])(C=O)C([3H])([3H])CCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO3/c12-8-4-2-1-3-7-11-9(13)5-6-10(11)14/h5-6,8H,1-4,7H2/i2T2,4T2
InChIKeyZWIGHFZUSGHZEZ-CTFPHKEBSA-N
MW203.25 g/mol
LogP0.67
Rot. Bonds6

About 6-(2,5-dioxopyrrol-1-yl)-2,2,3,3-tetratritiohexanal

6-(2,5-dioxopyrrol-1-yl)-2,2,3,3-tetratritiohexanal (PubChem CID 173425133) has the molecular formula C10H13NO3 and a molecular weight of 203.25 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-2,2,3,3-tetratritiohexanal.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-2,2,3,3-tetratritiohexanal
PubChem CID173425133
Molecular FormulaC10H13NO3
Molecular Weight203.25 g/mol
Exact Mass203.12
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-2,2,3,3-tetratritiohexanal
SMILES[3H]C([3H])(C=O)C([3H])([3H])CCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO3/c12-8-4-2-1-3-7-11-9(13)5-6-10(11)14/h5-6,8H,1-4,7H2/i2T2,4T2
InChIKeyZWIGHFZUSGHZEZ-CTFPHKEBSA-N
XLogP0.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-2,2,3,3-tetratritiohexanal?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-2,2,3,3-tetratritiohexanal (CID 173425133) is 6-(2,5-dioxopyrrol-1-yl)-2,2,3,3-tetratritiohexanal.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-2,2,3,3-tetratritiohexanal?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-2,2,3,3-tetratritiohexanal is [3H]C([3H])(C=O)C([3H])([3H])CCCN1C(=O)C=CC1=O.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-2,2,3,3-tetratritiohexanal?
The InChIKey is ZWIGHFZUSGHZEZ-CTFPHKEBSA-N. The full InChI is InChI=1S/C10H13NO3/c12-8-4-2-1-3-7-11-9(13)5-6-10(11)14/h5-6,8H,1-4,7H2/i2T2,4T2.
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-2,2,3,3-tetratritiohexanal?
6-(2,5-dioxopyrrol-1-yl)-2,2,3,3-tetratritiohexanal has a molecular weight of 203.25 g/mol, XLogP of 0.67, 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)-2,2,3,3-tetratritiohexanal is sourced from PubChem (CID 173425133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).