tert-butyl formate;5-cyclopropyl-1,2-diazabicyclo[2.1.0]penta-2,4-diene

C11H16N2O2 — CID 174562233

IUPACtert-butyl formate;5-cyclopropyl-1,2-diazabicyclo[2.1.0]penta-2,4-diene
SMILESCC(C)(C)OC=O.c1nn2c(C3CC3)c1-2
InChIInChI=1S/C6H6N2.C5H10O2/c1-2-4(1)6-5-3-7-8(5)6;1-5(2,3)7-4-6/h3-4H,1-2H2;4H,1-3H3
InChIKeyBWYZQKHGAJMBOJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.02
Rot. Bonds2

About tert-butyl formate;5-cyclopropyl-1,2-diazabicyclo[2.1.0]penta-2,4-diene

tert-butyl formate;5-cyclopropyl-1,2-diazabicyclo[2.1.0]penta-2,4-diene (PubChem CID 174562233) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is tert-butyl formate;5-cyclopropyl-1,2-diazabicyclo[2.1.0]penta-2,4-diene.

Molecular Properties

Compound Nametert-butyl formate;5-cyclopropyl-1,2-diazabicyclo[2.1.0]penta-2,4-diene
PubChem CID174562233
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nametert-butyl formate;5-cyclopropyl-1,2-diazabicyclo[2.1.0]penta-2,4-diene
SMILESCC(C)(C)OC=O.c1nn2c(C3CC3)c1-2
InChIInChI=1S/C6H6N2.C5H10O2/c1-2-4(1)6-5-3-7-8(5)6;1-5(2,3)7-4-6/h3-4H,1-2H2;4H,1-3H3
InChIKeyBWYZQKHGAJMBOJ-UHFFFAOYSA-N
XLogP2.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;5-cyclopropyl-1,2-diazabicyclo[2.1.0]penta-2,4-diene?
The IUPAC name of tert-butyl formate;5-cyclopropyl-1,2-diazabicyclo[2.1.0]penta-2,4-diene (CID 174562233) is tert-butyl formate;5-cyclopropyl-1,2-diazabicyclo[2.1.0]penta-2,4-diene.
What is the SMILES notation for tert-butyl formate;5-cyclopropyl-1,2-diazabicyclo[2.1.0]penta-2,4-diene?
The canonical SMILES for tert-butyl formate;5-cyclopropyl-1,2-diazabicyclo[2.1.0]penta-2,4-diene is CC(C)(C)OC=O.c1nn2c(C3CC3)c1-2.
What is the InChIKey of tert-butyl formate;5-cyclopropyl-1,2-diazabicyclo[2.1.0]penta-2,4-diene?
The InChIKey is BWYZQKHGAJMBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2.C5H10O2/c1-2-4(1)6-5-3-7-8(5)6;1-5(2,3)7-4-6/h3-4H,1-2H2;4H,1-3H3.
What are the key properties of tert-butyl formate;5-cyclopropyl-1,2-diazabicyclo[2.1.0]penta-2,4-diene?
tert-butyl formate;5-cyclopropyl-1,2-diazabicyclo[2.1.0]penta-2,4-diene has a molecular weight of 208.26 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;5-cyclopropyl-1,2-diazabicyclo[2.1.0]penta-2,4-diene is sourced from PubChem (CID 174562233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).