tert-butyl formate;1-methyl-3-nitrocyclobutane

C10H19NO4 — CID 156795992

IUPACtert-butyl formate;1-methyl-3-nitrocyclobutane
SMILESCC(C)(C)OC=O.CC1CC([N+](=O)[O-])C1
InChIInChI=1S/C5H9NO2.C5H10O2/c1-4-2-5(3-4)6(7)8;1-5(2,3)7-4-6/h4-5H,2-3H2,1H3;4H,1-3H3
InChIKeyWNYDJWQZHHRJNZ-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.02
Rot. Bonds2

About tert-butyl formate;1-methyl-3-nitrocyclobutane

tert-butyl formate;1-methyl-3-nitrocyclobutane (PubChem CID 156795992) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is tert-butyl formate;1-methyl-3-nitrocyclobutane.

Molecular Properties

Compound Nametert-butyl formate;1-methyl-3-nitrocyclobutane
PubChem CID156795992
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Nametert-butyl formate;1-methyl-3-nitrocyclobutane
SMILESCC(C)(C)OC=O.CC1CC([N+](=O)[O-])C1
InChIInChI=1S/C5H9NO2.C5H10O2/c1-4-2-5(3-4)6(7)8;1-5(2,3)7-4-6/h4-5H,2-3H2,1H3;4H,1-3H3
InChIKeyWNYDJWQZHHRJNZ-UHFFFAOYSA-N
XLogP2.02
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;1-methyl-3-nitrocyclobutane?
The IUPAC name of tert-butyl formate;1-methyl-3-nitrocyclobutane (CID 156795992) is tert-butyl formate;1-methyl-3-nitrocyclobutane.
What is the SMILES notation for tert-butyl formate;1-methyl-3-nitrocyclobutane?
The canonical SMILES for tert-butyl formate;1-methyl-3-nitrocyclobutane is CC(C)(C)OC=O.CC1CC([N+](=O)[O-])C1.
What is the InChIKey of tert-butyl formate;1-methyl-3-nitrocyclobutane?
The InChIKey is WNYDJWQZHHRJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2.C5H10O2/c1-4-2-5(3-4)6(7)8;1-5(2,3)7-4-6/h4-5H,2-3H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;1-methyl-3-nitrocyclobutane?
tert-butyl formate;1-methyl-3-nitrocyclobutane has a molecular weight of 217.26 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;1-methyl-3-nitrocyclobutane is sourced from PubChem (CID 156795992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).