[(1S)-3-nitrocyclohex-2-en-1-yl] acetate

C8H11NO4 — CID 11217653

IUPAC[(1S)-3-nitrocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C([N+](=O)[O-])CCC1
InChIInChI=1S/C8H11NO4/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h5,8H,2-4H2,1H3/t8-/m0/s1
InChIKeyONOJNBFKHFHZAF-QMMMGPOBSA-N
MW185.18 g/mol
LogP1.26
Rot. Bonds2

About [(1S)-3-nitrocyclohex-2-en-1-yl] acetate

[(1S)-3-nitrocyclohex-2-en-1-yl] acetate (PubChem CID 11217653) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is [(1S)-3-nitrocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-3-nitrocyclohex-2-en-1-yl] acetate
PubChem CID11217653
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name[(1S)-3-nitrocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C([N+](=O)[O-])CCC1
InChIInChI=1S/C8H11NO4/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h5,8H,2-4H2,1H3/t8-/m0/s1
InChIKeyONOJNBFKHFHZAF-QMMMGPOBSA-N
XLogP1.26
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 51.26
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 [(1S)-3-nitrocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S)-3-nitrocyclohex-2-en-1-yl] acetate (CID 11217653) is [(1S)-3-nitrocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S)-3-nitrocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S)-3-nitrocyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C([N+](=O)[O-])CCC1.
What is the InChIKey of [(1S)-3-nitrocyclohex-2-en-1-yl] acetate?
The InChIKey is ONOJNBFKHFHZAF-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H11NO4/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h5,8H,2-4H2,1H3/t8-/m0/s1.
What are the key properties of [(1S)-3-nitrocyclohex-2-en-1-yl] acetate?
[(1S)-3-nitrocyclohex-2-en-1-yl] acetate has a molecular weight of 185.18 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-nitrocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 11217653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).