(4-nitrocyclohex-2-en-1-yl) acetate

C8H11NO4 — CID 54221367

IUPAC(4-nitrocyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1C=CC([N+](=O)[O-])CC1
InChIInChI=1S/C8H11NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2,4,7-8H,3,5H2,1H3
InChIKeyQCUUMJCNFCIHKU-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.91
Rot. Bonds2

About (4-nitrocyclohex-2-en-1-yl) acetate

(4-nitrocyclohex-2-en-1-yl) acetate (PubChem CID 54221367) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is (4-nitrocyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(4-nitrocyclohex-2-en-1-yl) acetate
PubChem CID54221367
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name(4-nitrocyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1C=CC([N+](=O)[O-])CC1
InChIInChI=1S/C8H11NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2,4,7-8H,3,5H2,1H3
InChIKeyQCUUMJCNFCIHKU-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
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 (4-nitrocyclohex-2-en-1-yl) acetate?
The IUPAC name of (4-nitrocyclohex-2-en-1-yl) acetate (CID 54221367) is (4-nitrocyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (4-nitrocyclohex-2-en-1-yl) acetate?
The canonical SMILES for (4-nitrocyclohex-2-en-1-yl) acetate is CC(=O)OC1C=CC([N+](=O)[O-])CC1.
What is the InChIKey of (4-nitrocyclohex-2-en-1-yl) acetate?
The InChIKey is QCUUMJCNFCIHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2,4,7-8H,3,5H2,1H3.
What are the key properties of (4-nitrocyclohex-2-en-1-yl) acetate?
(4-nitrocyclohex-2-en-1-yl) acetate has a molecular weight of 185.18 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrocyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 54221367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).