7-(1H-pyrrol-2-yl)-7-azabicyclo[4.1.0]hepta-1(6),3-diene-2,5-dione

C10H6N2O2 — CID 56618627

IUPAC7-(1H-pyrrol-2-yl)-7-azabicyclo[4.1.0]hepta-1(6),3-diene-2,5-dione
SMILESO=c1ccc(=O)c2n(-c3ccc[nH]3)c1=2
InChIInChI=1S/C10H6N2O2/c13-6-3-4-7(14)10-9(6)12(10)8-2-1-5-11-8/h1-5,11H
InChIKeyUJMAGYHYFFWQMY-UHFFFAOYSA-N
MW186.17 g/mol
LogP0.13
Rot. Bonds1

About 7-(1H-pyrrol-2-yl)-7-azabicyclo[4.1.0]hepta-1(6),3-diene-2,5-dione

7-(1H-pyrrol-2-yl)-7-azabicyclo[4.1.0]hepta-1(6),3-diene-2,5-dione (PubChem CID 56618627) has the molecular formula C10H6N2O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is 7-(1H-pyrrol-2-yl)-7-azabicyclo[4.1.0]hepta-1(6),3-diene-2,5-dione.

Molecular Properties

Compound Name7-(1H-pyrrol-2-yl)-7-azabicyclo[4.1.0]hepta-1(6),3-diene-2,5-dione
PubChem CID56618627
Molecular FormulaC10H6N2O2
Molecular Weight186.17 g/mol
Exact Mass186.04
IUPAC Name7-(1H-pyrrol-2-yl)-7-azabicyclo[4.1.0]hepta-1(6),3-diene-2,5-dione
SMILESO=c1ccc(=O)c2n(-c3ccc[nH]3)c1=2
InChIInChI=1S/C10H6N2O2/c13-6-3-4-7(14)10-9(6)12(10)8-2-1-5-11-8/h1-5,11H
InChIKeyUJMAGYHYFFWQMY-UHFFFAOYSA-N
XLogP0.13
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1H-pyrrol-2-yl)-7-azabicyclo[4.1.0]hepta-1(6),3-diene-2,5-dione?
The IUPAC name of 7-(1H-pyrrol-2-yl)-7-azabicyclo[4.1.0]hepta-1(6),3-diene-2,5-dione (CID 56618627) is 7-(1H-pyrrol-2-yl)-7-azabicyclo[4.1.0]hepta-1(6),3-diene-2,5-dione.
What is the SMILES notation for 7-(1H-pyrrol-2-yl)-7-azabicyclo[4.1.0]hepta-1(6),3-diene-2,5-dione?
The canonical SMILES for 7-(1H-pyrrol-2-yl)-7-azabicyclo[4.1.0]hepta-1(6),3-diene-2,5-dione is O=c1ccc(=O)c2n(-c3ccc[nH]3)c1=2.
What is the InChIKey of 7-(1H-pyrrol-2-yl)-7-azabicyclo[4.1.0]hepta-1(6),3-diene-2,5-dione?
The InChIKey is UJMAGYHYFFWQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2/c13-6-3-4-7(14)10-9(6)12(10)8-2-1-5-11-8/h1-5,11H.
What are the key properties of 7-(1H-pyrrol-2-yl)-7-azabicyclo[4.1.0]hepta-1(6),3-diene-2,5-dione?
7-(1H-pyrrol-2-yl)-7-azabicyclo[4.1.0]hepta-1(6),3-diene-2,5-dione has a molecular weight of 186.17 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-pyrrol-2-yl)-7-azabicyclo[4.1.0]hepta-1(6),3-diene-2,5-dione is sourced from PubChem (CID 56618627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).