tert-butyl formate;1,2-diazabicyclo[2.1.0]pent-4-en-3-one

C8H12N2O3 — CID 174541628

IUPACtert-butyl formate;1,2-diazabicyclo[2.1.0]pent-4-en-3-one
SMILESCC(C)(C)OC=O.O=c1[nH]n2cc1-2
InChIInChI=1S/C5H10O2.C3H2N2O/c1-5(2,3)7-4-6;6-3-2-1-5(2)4-3/h4H,1-3H3;1H,(H,4,6)
InChIKeyLEYGIVIQUSSDKC-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.44
Rot. Bonds1

About tert-butyl formate;1,2-diazabicyclo[2.1.0]pent-4-en-3-one

tert-butyl formate;1,2-diazabicyclo[2.1.0]pent-4-en-3-one (PubChem CID 174541628) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is tert-butyl formate;1,2-diazabicyclo[2.1.0]pent-4-en-3-one.

Molecular Properties

Compound Nametert-butyl formate;1,2-diazabicyclo[2.1.0]pent-4-en-3-one
PubChem CID174541628
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nametert-butyl formate;1,2-diazabicyclo[2.1.0]pent-4-en-3-one
SMILESCC(C)(C)OC=O.O=c1[nH]n2cc1-2
InChIInChI=1S/C5H10O2.C3H2N2O/c1-5(2,3)7-4-6;6-3-2-1-5(2)4-3/h4H,1-3H3;1H,(H,4,6)
InChIKeyLEYGIVIQUSSDKC-UHFFFAOYSA-N
XLogP0.44
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;1,2-diazabicyclo[2.1.0]pent-4-en-3-one?
The IUPAC name of tert-butyl formate;1,2-diazabicyclo[2.1.0]pent-4-en-3-one (CID 174541628) is tert-butyl formate;1,2-diazabicyclo[2.1.0]pent-4-en-3-one.
What is the SMILES notation for tert-butyl formate;1,2-diazabicyclo[2.1.0]pent-4-en-3-one?
The canonical SMILES for tert-butyl formate;1,2-diazabicyclo[2.1.0]pent-4-en-3-one is CC(C)(C)OC=O.O=c1[nH]n2cc1-2.
What is the InChIKey of tert-butyl formate;1,2-diazabicyclo[2.1.0]pent-4-en-3-one?
The InChIKey is LEYGIVIQUSSDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C3H2N2O/c1-5(2,3)7-4-6;6-3-2-1-5(2)4-3/h4H,1-3H3;1H,(H,4,6).
What are the key properties of tert-butyl formate;1,2-diazabicyclo[2.1.0]pent-4-en-3-one?
tert-butyl formate;1,2-diazabicyclo[2.1.0]pent-4-en-3-one has a molecular weight of 184.19 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;1,2-diazabicyclo[2.1.0]pent-4-en-3-one is sourced from PubChem (CID 174541628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).