3-(1-ethynylcyclohexa-2,4-dien-1-yl)pyrrole-2,5-dione

C12H9NO2 — CID 88603267

IUPAC3-(1-ethynylcyclohexa-2,4-dien-1-yl)pyrrole-2,5-dione
SMILESC#CC1(C2=CC(=O)NC2=O)C=CC=CC1
InChIInChI=1S/C12H9NO2/c1-2-12(6-4-3-5-7-12)9-8-10(14)13-11(9)15/h1,3-6,8H,7H2,(H,13,14,15)
InChIKeyKGLJZZYPILGGTP-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.70
Rot. Bonds1

About 3-(1-ethynylcyclohexa-2,4-dien-1-yl)pyrrole-2,5-dione

3-(1-ethynylcyclohexa-2,4-dien-1-yl)pyrrole-2,5-dione (PubChem CID 88603267) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(1-ethynylcyclohexa-2,4-dien-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-ethynylcyclohexa-2,4-dien-1-yl)pyrrole-2,5-dione
PubChem CID88603267
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name3-(1-ethynylcyclohexa-2,4-dien-1-yl)pyrrole-2,5-dione
SMILESC#CC1(C2=CC(=O)NC2=O)C=CC=CC1
InChIInChI=1S/C12H9NO2/c1-2-12(6-4-3-5-7-12)9-8-10(14)13-11(9)15/h1,3-6,8H,7H2,(H,13,14,15)
InChIKeyKGLJZZYPILGGTP-UHFFFAOYSA-N
XLogP0.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethynylcyclohexa-2,4-dien-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1-ethynylcyclohexa-2,4-dien-1-yl)pyrrole-2,5-dione (CID 88603267) is 3-(1-ethynylcyclohexa-2,4-dien-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-ethynylcyclohexa-2,4-dien-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1-ethynylcyclohexa-2,4-dien-1-yl)pyrrole-2,5-dione is C#CC1(C2=CC(=O)NC2=O)C=CC=CC1.
What is the InChIKey of 3-(1-ethynylcyclohexa-2,4-dien-1-yl)pyrrole-2,5-dione?
The InChIKey is KGLJZZYPILGGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c1-2-12(6-4-3-5-7-12)9-8-10(14)13-11(9)15/h1,3-6,8H,7H2,(H,13,14,15).
What are the key properties of 3-(1-ethynylcyclohexa-2,4-dien-1-yl)pyrrole-2,5-dione?
3-(1-ethynylcyclohexa-2,4-dien-1-yl)pyrrole-2,5-dione has a molecular weight of 199.21 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethynylcyclohexa-2,4-dien-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 88603267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).