3-acetyl-3-[2-(2-nitrophenyl)ethyl]oxolan-2-one

C14H15NO5 — CID 103343802

IUPAC3-acetyl-3-[2-(2-nitrophenyl)ethyl]oxolan-2-one
SMILESCC(=O)C1(CCc2ccccc2[N+](=O)[O-])CCOC1=O
InChIInChI=1S/C14H15NO5/c1-10(16)14(8-9-20-13(14)17)7-6-11-4-2-3-5-12(11)15(18)19/h2-5H,6-9H2,1H3
InChIKeyPYPORQWUDGFGBU-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.05
Rot. Bonds5

About 3-acetyl-3-[2-(2-nitrophenyl)ethyl]oxolan-2-one

3-acetyl-3-[2-(2-nitrophenyl)ethyl]oxolan-2-one (PubChem CID 103343802) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-acetyl-3-[2-(2-nitrophenyl)ethyl]oxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-[2-(2-nitrophenyl)ethyl]oxolan-2-one
PubChem CID103343802
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name3-acetyl-3-[2-(2-nitrophenyl)ethyl]oxolan-2-one
SMILESCC(=O)C1(CCc2ccccc2[N+](=O)[O-])CCOC1=O
InChIInChI=1S/C14H15NO5/c1-10(16)14(8-9-20-13(14)17)7-6-11-4-2-3-5-12(11)15(18)19/h2-5H,6-9H2,1H3
InChIKeyPYPORQWUDGFGBU-UHFFFAOYSA-N
XLogP2.05
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-3-[(2-methyl-3-nitrophenyl)methyl]oxolan-2-one
CID 103343631
1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 66025957
1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid
CID 65194906
1-[2-(2-nitrophenyl)ethyl]cyclopentan-1-amine
CID 65020410
[3-[2-(2-nitrophenyl)ethyl]oxolan-3-yl]methanamine
CID 65393225
[1-[2-(2-nitrophenyl)ethyl]cyclopentyl]methanamine
CID 65394636
N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119093580
8-[2-(2-nitrophenyl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 19045290
2-cyclopropyl-3-[2-(2-nitrophenyl)ethyl]oxolan-3-amine
CID 104510309
methanol;(2-nitrophenyl)methanol
CID 70046885
3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid
CID 105355842
N-[1-(hydroxymethyl)cyclopropyl]-2-(2-nitrophenyl)acetamide
CID 115764632

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-[2-(2-nitrophenyl)ethyl]oxolan-2-one?
The IUPAC name of 3-acetyl-3-[2-(2-nitrophenyl)ethyl]oxolan-2-one (CID 103343802) is 3-acetyl-3-[2-(2-nitrophenyl)ethyl]oxolan-2-one.
What is the SMILES notation for 3-acetyl-3-[2-(2-nitrophenyl)ethyl]oxolan-2-one?
The canonical SMILES for 3-acetyl-3-[2-(2-nitrophenyl)ethyl]oxolan-2-one is CC(=O)C1(CCc2ccccc2[N+](=O)[O-])CCOC1=O.
What is the InChIKey of 3-acetyl-3-[2-(2-nitrophenyl)ethyl]oxolan-2-one?
The InChIKey is PYPORQWUDGFGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-10(16)14(8-9-20-13(14)17)7-6-11-4-2-3-5-12(11)15(18)19/h2-5H,6-9H2,1H3.
What are the key properties of 3-acetyl-3-[2-(2-nitrophenyl)ethyl]oxolan-2-one?
3-acetyl-3-[2-(2-nitrophenyl)ethyl]oxolan-2-one has a molecular weight of 277.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-[2-(2-nitrophenyl)ethyl]oxolan-2-one is sourced from PubChem (CID 103343802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).