tert-butyl 2-(2-nitrocyclohex-2-en-1-yl)acetate

C12H19NO4 — CID 11184076

IUPACtert-butyl 2-(2-nitrocyclohex-2-en-1-yl)acetate
SMILESCC(C)(C)OC(=O)CC1CCCC=C1[N+](=O)[O-]
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(14)8-9-6-4-5-7-10(9)13(15)16/h7,9H,4-6,8H2,1-3H3
InChIKeyYVQLYWCORMVFHS-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.68
Rot. Bonds3

About tert-butyl 2-(2-nitrocyclohex-2-en-1-yl)acetate

tert-butyl 2-(2-nitrocyclohex-2-en-1-yl)acetate (PubChem CID 11184076) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl 2-(2-nitrocyclohex-2-en-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-nitrocyclohex-2-en-1-yl)acetate
PubChem CID11184076
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametert-butyl 2-(2-nitrocyclohex-2-en-1-yl)acetate
SMILESCC(C)(C)OC(=O)CC1CCCC=C1[N+](=O)[O-]
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(14)8-9-6-4-5-7-10(9)13(15)16/h7,9H,4-6,8H2,1-3H3
InChIKeyYVQLYWCORMVFHS-UHFFFAOYSA-N
XLogP2.68
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-(2-nitrocyclohex-2-en-1-yl)acetate?
The IUPAC name of tert-butyl 2-(2-nitrocyclohex-2-en-1-yl)acetate (CID 11184076) is tert-butyl 2-(2-nitrocyclohex-2-en-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-nitrocyclohex-2-en-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-nitrocyclohex-2-en-1-yl)acetate is CC(C)(C)OC(=O)CC1CCCC=C1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-(2-nitrocyclohex-2-en-1-yl)acetate?
The InChIKey is YVQLYWCORMVFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(14)8-9-6-4-5-7-10(9)13(15)16/h7,9H,4-6,8H2,1-3H3.
What are the key properties of tert-butyl 2-(2-nitrocyclohex-2-en-1-yl)acetate?
tert-butyl 2-(2-nitrocyclohex-2-en-1-yl)acetate has a molecular weight of 241.29 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-nitrocyclohex-2-en-1-yl)acetate is sourced from PubChem (CID 11184076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).