(1-cyclohex-2-en-1-yl-3-nitropropan-2-yl) acetate

C11H17NO4 — CID 24977163

IUPAC(1-cyclohex-2-en-1-yl-3-nitropropan-2-yl) acetate
SMILESCC(=O)OC(CC1C=CCCC1)C[N+](=O)[O-]
InChIInChI=1S/C11H17NO4/c1-9(13)16-11(8-12(14)15)7-10-5-3-2-4-6-10/h3,5,10-11H,2,4,6-8H2,1H3
InChIKeyJNJDSVQIIBMFKG-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.94
Rot. Bonds5

About (1-cyclohex-2-en-1-yl-3-nitropropan-2-yl) acetate

(1-cyclohex-2-en-1-yl-3-nitropropan-2-yl) acetate (PubChem CID 24977163) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (1-cyclohex-2-en-1-yl-3-nitropropan-2-yl) acetate.

Molecular Properties

Compound Name(1-cyclohex-2-en-1-yl-3-nitropropan-2-yl) acetate
PubChem CID24977163
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(1-cyclohex-2-en-1-yl-3-nitropropan-2-yl) acetate
SMILESCC(=O)OC(CC1C=CCCC1)C[N+](=O)[O-]
InChIInChI=1S/C11H17NO4/c1-9(13)16-11(8-12(14)15)7-10-5-3-2-4-6-10/h3,5,10-11H,2,4,6-8H2,1H3
InChIKeyJNJDSVQIIBMFKG-UHFFFAOYSA-N
XLogP1.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (1-cyclohex-2-en-1-yl-3-nitropropan-2-yl) acetate?
The IUPAC name of (1-cyclohex-2-en-1-yl-3-nitropropan-2-yl) acetate (CID 24977163) is (1-cyclohex-2-en-1-yl-3-nitropropan-2-yl) acetate.
What is the SMILES notation for (1-cyclohex-2-en-1-yl-3-nitropropan-2-yl) acetate?
The canonical SMILES for (1-cyclohex-2-en-1-yl-3-nitropropan-2-yl) acetate is CC(=O)OC(CC1C=CCCC1)C[N+](=O)[O-].
What is the InChIKey of (1-cyclohex-2-en-1-yl-3-nitropropan-2-yl) acetate?
The InChIKey is JNJDSVQIIBMFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-9(13)16-11(8-12(14)15)7-10-5-3-2-4-6-10/h3,5,10-11H,2,4,6-8H2,1H3.
What are the key properties of (1-cyclohex-2-en-1-yl-3-nitropropan-2-yl) acetate?
(1-cyclohex-2-en-1-yl-3-nitropropan-2-yl) acetate has a molecular weight of 227.26 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohex-2-en-1-yl-3-nitropropan-2-yl) acetate is sourced from PubChem (CID 24977163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).