ethyl 2-[(1S)-3-(2-nitrophenyl)-4-oxocyclopent-2-en-1-yl]acetate

C15H15NO5 — CID 11266235

IUPACethyl 2-[(1S)-3-(2-nitrophenyl)-4-oxocyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@H]1C=C(c2ccccc2[N+](=O)[O-])C(=O)C1
InChIInChI=1S/C15H15NO5/c1-2-21-15(18)9-10-7-12(14(17)8-10)11-5-3-4-6-13(11)16(19)20/h3-7,10H,2,8-9H2,1H3/t10-/m0/s1
InChIKeyZHECDUZGVQHVRO-JTQLQIEISA-N
MW289.29 g/mol
LogP2.52
Rot. Bonds5

About ethyl 2-[(1S)-3-(2-nitrophenyl)-4-oxocyclopent-2-en-1-yl]acetate

ethyl 2-[(1S)-3-(2-nitrophenyl)-4-oxocyclopent-2-en-1-yl]acetate (PubChem CID 11266235) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl 2-[(1S)-3-(2-nitrophenyl)-4-oxocyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S)-3-(2-nitrophenyl)-4-oxocyclopent-2-en-1-yl]acetate
PubChem CID11266235
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Nameethyl 2-[(1S)-3-(2-nitrophenyl)-4-oxocyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@H]1C=C(c2ccccc2[N+](=O)[O-])C(=O)C1
InChIInChI=1S/C15H15NO5/c1-2-21-15(18)9-10-7-12(14(17)8-10)11-5-3-4-6-13(11)16(19)20/h3-7,10H,2,8-9H2,1H3/t10-/m0/s1
InChIKeyZHECDUZGVQHVRO-JTQLQIEISA-N
XLogP2.52
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.52
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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Related Compounds

ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate
CID 54507629
ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate
CID 15814157
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030
ethyl 2-(1,3-dioxoinden-2-yl)acetate
CID 13130488
ethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydrofuran-4-carboxylate
CID 139257400
ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 131867680
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
ethyl 2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 10104359
ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 66942453
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-3-(2-nitrophenyl)-4-oxocyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S)-3-(2-nitrophenyl)-4-oxocyclopent-2-en-1-yl]acetate (CID 11266235) is ethyl 2-[(1S)-3-(2-nitrophenyl)-4-oxocyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S)-3-(2-nitrophenyl)-4-oxocyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S)-3-(2-nitrophenyl)-4-oxocyclopent-2-en-1-yl]acetate is CCOC(=O)C[C@H]1C=C(c2ccccc2[N+](=O)[O-])C(=O)C1.
What is the InChIKey of ethyl 2-[(1S)-3-(2-nitrophenyl)-4-oxocyclopent-2-en-1-yl]acetate?
The InChIKey is ZHECDUZGVQHVRO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15NO5/c1-2-21-15(18)9-10-7-12(14(17)8-10)11-5-3-4-6-13(11)16(19)20/h3-7,10H,2,8-9H2,1H3/t10-/m0/s1.
What are the key properties of ethyl 2-[(1S)-3-(2-nitrophenyl)-4-oxocyclopent-2-en-1-yl]acetate?
ethyl 2-[(1S)-3-(2-nitrophenyl)-4-oxocyclopent-2-en-1-yl]acetate has a molecular weight of 289.29 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-3-(2-nitrophenyl)-4-oxocyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 11266235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).