ethyl 3-cyclopentyl-4-nitro-1,2-oxazole-5-carboxylate

C11H14N2O5 — CID 23498805

IUPACethyl 3-cyclopentyl-4-nitro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1onc(C2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-2-17-11(14)10-9(13(15)16)8(12-18-10)7-5-3-4-6-7/h7H,2-6H2,1H3
InChIKeyVWOIXVZJCCBDGM-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.42
Rot. Bonds4

About ethyl 3-cyclopentyl-4-nitro-1,2-oxazole-5-carboxylate

ethyl 3-cyclopentyl-4-nitro-1,2-oxazole-5-carboxylate (PubChem CID 23498805) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is ethyl 3-cyclopentyl-4-nitro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyclopentyl-4-nitro-1,2-oxazole-5-carboxylate
PubChem CID23498805
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Nameethyl 3-cyclopentyl-4-nitro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1onc(C2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-2-17-11(14)10-9(13(15)16)8(12-18-10)7-5-3-4-6-7/h7H,2-6H2,1H3
InChIKeyVWOIXVZJCCBDGM-UHFFFAOYSA-N
XLogP2.42
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-cyclopentyl-4-nitro-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-cyclopentyl-4-nitro-1,2-oxazole-5-carboxylate (CID 23498805) is ethyl 3-cyclopentyl-4-nitro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-cyclopentyl-4-nitro-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-cyclopentyl-4-nitro-1,2-oxazole-5-carboxylate is CCOC(=O)c1onc(C2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-cyclopentyl-4-nitro-1,2-oxazole-5-carboxylate?
The InChIKey is VWOIXVZJCCBDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-2-17-11(14)10-9(13(15)16)8(12-18-10)7-5-3-4-6-7/h7H,2-6H2,1H3.
What are the key properties of ethyl 3-cyclopentyl-4-nitro-1,2-oxazole-5-carboxylate?
ethyl 3-cyclopentyl-4-nitro-1,2-oxazole-5-carboxylate has a molecular weight of 254.24 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopentyl-4-nitro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 23498805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).