1-hex-5-ynylpyrrole-2,5-dione

C10H11NO2 — CID 71485174

IUPAC1-hex-5-ynylpyrrole-2,5-dione
SMILESC#CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H11NO2/c1-2-3-4-5-8-11-9(12)6-7-10(11)13/h1,6-7H,3-5,8H2
InChIKeyFPWWMQFSSNUOAI-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.71
Rot. Bonds4

About 1-hex-5-ynylpyrrole-2,5-dione

1-hex-5-ynylpyrrole-2,5-dione (PubChem CID 71485174) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 1-hex-5-ynylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-hex-5-ynylpyrrole-2,5-dione
PubChem CID71485174
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name1-hex-5-ynylpyrrole-2,5-dione
SMILESC#CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H11NO2/c1-2-3-4-5-8-11-9(12)6-7-10(11)13/h1,6-7H,3-5,8H2
InChIKeyFPWWMQFSSNUOAI-UHFFFAOYSA-N
XLogP0.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-ynylpyrrole-2,5-dione
CID 58805075
2-tetradec-13-ynylisoindole-1,3-dione
CID 175946537
2-hept-6-ynylisoindole-1,3-dione
CID 154098229
3-hex-5-ynyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 106209099
1-(5-iodopentyl)pyrrole-2,5-dione
CID 89213790
1-(10-hydroxydecyl)pyrrole-2,5-dione
CID 68660027
1-(13-sulfanyltridecyl)pyrrole-2,5-dione
CID 173127544
1-hexadecylpyrrole-2,5-dione
CID 4526314
(3aS,4R,7S,7aR)-2-hex-5-ynyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 71485171
1-(5-aminopentyl)pyrrole-2,5-dione;dihydrochloride
CID 172909654
1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 106211117
3-(2,5-dioxopyrrol-1-yl)-N-prop-2-ynylpropanamide
CID 10149082

Frequently Asked Questions

What is the IUPAC name of 1-hex-5-ynylpyrrole-2,5-dione?
The IUPAC name of 1-hex-5-ynylpyrrole-2,5-dione (CID 71485174) is 1-hex-5-ynylpyrrole-2,5-dione.
What is the SMILES notation for 1-hex-5-ynylpyrrole-2,5-dione?
The canonical SMILES for 1-hex-5-ynylpyrrole-2,5-dione is C#CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-hex-5-ynylpyrrole-2,5-dione?
The InChIKey is FPWWMQFSSNUOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-2-3-4-5-8-11-9(12)6-7-10(11)13/h1,6-7H,3-5,8H2.
What are the key properties of 1-hex-5-ynylpyrrole-2,5-dione?
1-hex-5-ynylpyrrole-2,5-dione has a molecular weight of 177.20 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-ynylpyrrole-2,5-dione is sourced from PubChem (CID 71485174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).