ethyl 2-nitro-2-(3-oxocyclopentyl)acetate

C9H13NO5 — CID 11481316

IUPACethyl 2-nitro-2-(3-oxocyclopentyl)acetate
SMILESCCOC(=O)C(C1CCC(=O)C1)[N+](=O)[O-]
InChIInChI=1S/C9H13NO5/c1-2-15-9(12)8(10(13)14)6-3-4-7(11)5-6/h6,8H,2-5H2,1H3
InChIKeyVNUFZXCIYZYFNM-UHFFFAOYSA-N
MW215.20 g/mol
LogP0.56
Rot. Bonds4

About ethyl 2-nitro-2-(3-oxocyclopentyl)acetate

ethyl 2-nitro-2-(3-oxocyclopentyl)acetate (PubChem CID 11481316) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is ethyl 2-nitro-2-(3-oxocyclopentyl)acetate.

Molecular Properties

Compound Nameethyl 2-nitro-2-(3-oxocyclopentyl)acetate
PubChem CID11481316
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Nameethyl 2-nitro-2-(3-oxocyclopentyl)acetate
SMILESCCOC(=O)C(C1CCC(=O)C1)[N+](=O)[O-]
InChIInChI=1S/C9H13NO5/c1-2-15-9(12)8(10(13)14)6-3-4-7(11)5-6/h6,8H,2-5H2,1H3
InChIKeyVNUFZXCIYZYFNM-UHFFFAOYSA-N
XLogP0.56
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-nitro-2-(3-oxocyclopentyl)acetate?
The IUPAC name of ethyl 2-nitro-2-(3-oxocyclopentyl)acetate (CID 11481316) is ethyl 2-nitro-2-(3-oxocyclopentyl)acetate.
What is the SMILES notation for ethyl 2-nitro-2-(3-oxocyclopentyl)acetate?
The canonical SMILES for ethyl 2-nitro-2-(3-oxocyclopentyl)acetate is CCOC(=O)C(C1CCC(=O)C1)[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-2-(3-oxocyclopentyl)acetate?
The InChIKey is VNUFZXCIYZYFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-2-15-9(12)8(10(13)14)6-3-4-7(11)5-6/h6,8H,2-5H2,1H3.
What are the key properties of ethyl 2-nitro-2-(3-oxocyclopentyl)acetate?
ethyl 2-nitro-2-(3-oxocyclopentyl)acetate has a molecular weight of 215.20 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-2-(3-oxocyclopentyl)acetate is sourced from PubChem (CID 11481316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).