bicyclo[3.1.0]hexa-1(6),2,4-triene;(2,6-dioxopiperidin-1-yl)urea

C12H13N3O3 — CID 19047182

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;(2,6-dioxopiperidin-1-yl)urea
SMILESNC(=O)NN1C(=O)CCCC1=O.c1cc2cc-2c1
InChIInChI=1S/C6H9N3O3.C6H4/c7-6(12)8-9-4(10)2-1-3-5(9)11;1-2-5-4-6(5)3-1/h1-3H2,(H3,7,8,12);1-4H
InChIKeyZZSDPFJVEXYDOX-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.78
Rot. Bonds1

About bicyclo[3.1.0]hexa-1(6),2,4-triene;(2,6-dioxopiperidin-1-yl)urea

bicyclo[3.1.0]hexa-1(6),2,4-triene;(2,6-dioxopiperidin-1-yl)urea (PubChem CID 19047182) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;(2,6-dioxopiperidin-1-yl)urea.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;(2,6-dioxopiperidin-1-yl)urea
PubChem CID19047182
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;(2,6-dioxopiperidin-1-yl)urea
SMILESNC(=O)NN1C(=O)CCCC1=O.c1cc2cc-2c1
InChIInChI=1S/C6H9N3O3.C6H4/c7-6(12)8-9-4(10)2-1-3-5(9)11;1-2-5-4-6(5)3-1/h1-3H2,(H3,7,8,12);1-4H
InChIKeyZZSDPFJVEXYDOX-UHFFFAOYSA-N
XLogP0.78
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;(2,6-dioxopiperidin-1-yl)urea?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;(2,6-dioxopiperidin-1-yl)urea (CID 19047182) is bicyclo[3.1.0]hexa-1(6),2,4-triene;(2,6-dioxopiperidin-1-yl)urea.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;(2,6-dioxopiperidin-1-yl)urea?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;(2,6-dioxopiperidin-1-yl)urea is NC(=O)NN1C(=O)CCCC1=O.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;(2,6-dioxopiperidin-1-yl)urea?
The InChIKey is ZZSDPFJVEXYDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3.C6H4/c7-6(12)8-9-4(10)2-1-3-5(9)11;1-2-5-4-6(5)3-1/h1-3H2,(H3,7,8,12);1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;(2,6-dioxopiperidin-1-yl)urea?
bicyclo[3.1.0]hexa-1(6),2,4-triene;(2,6-dioxopiperidin-1-yl)urea has a molecular weight of 247.25 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;(2,6-dioxopiperidin-1-yl)urea is sourced from PubChem (CID 19047182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).