[2-(cyclohexen-1-yl)-2-nitroethyl] acetate

C10H15NO4 — CID 11074730

IUPAC[2-(cyclohexen-1-yl)-2-nitroethyl] acetate
SMILESCC(=O)OCC(C1=CCCCC1)[N+](=O)[O-]
InChIInChI=1S/C10H15NO4/c1-8(12)15-7-10(11(13)14)9-5-3-2-4-6-9/h5,10H,2-4,6-7H2,1H3
InChIKeyNKLGMPZLWNOTPU-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.70
Rot. Bonds4

About [2-(cyclohexen-1-yl)-2-nitroethyl] acetate

[2-(cyclohexen-1-yl)-2-nitroethyl] acetate (PubChem CID 11074730) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is [2-(cyclohexen-1-yl)-2-nitroethyl] acetate.

Molecular Properties

Compound Name[2-(cyclohexen-1-yl)-2-nitroethyl] acetate
PubChem CID11074730
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name[2-(cyclohexen-1-yl)-2-nitroethyl] acetate
SMILESCC(=O)OCC(C1=CCCCC1)[N+](=O)[O-]
InChIInChI=1S/C10H15NO4/c1-8(12)15-7-10(11(13)14)9-5-3-2-4-6-9/h5,10H,2-4,6-7H2,1H3
InChIKeyNKLGMPZLWNOTPU-UHFFFAOYSA-N
XLogP1.70
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.70
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 [2-(cyclohexen-1-yl)-2-nitroethyl] acetate?
The IUPAC name of [2-(cyclohexen-1-yl)-2-nitroethyl] acetate (CID 11074730) is [2-(cyclohexen-1-yl)-2-nitroethyl] acetate.
What is the SMILES notation for [2-(cyclohexen-1-yl)-2-nitroethyl] acetate?
The canonical SMILES for [2-(cyclohexen-1-yl)-2-nitroethyl] acetate is CC(=O)OCC(C1=CCCCC1)[N+](=O)[O-].
What is the InChIKey of [2-(cyclohexen-1-yl)-2-nitroethyl] acetate?
The InChIKey is NKLGMPZLWNOTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-8(12)15-7-10(11(13)14)9-5-3-2-4-6-9/h5,10H,2-4,6-7H2,1H3.
What are the key properties of [2-(cyclohexen-1-yl)-2-nitroethyl] acetate?
[2-(cyclohexen-1-yl)-2-nitroethyl] acetate has a molecular weight of 213.23 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexen-1-yl)-2-nitroethyl] acetate is sourced from PubChem (CID 11074730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).