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

C14H15NO5 — CID 103343631

IUPAC3-acetyl-3-[(2-methyl-3-nitrophenyl)methyl]oxolan-2-one
SMILESCC(=O)C1(Cc2cccc([N+](=O)[O-])c2C)CCOC1=O
InChIInChI=1S/C14H15NO5/c1-9-11(4-3-5-12(9)15(18)19)8-14(10(2)16)6-7-20-13(14)17/h3-5H,6-8H2,1-2H3
InChIKeyHYLKDVJXTGTNRV-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.97
Rot. Bonds4

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

3-acetyl-3-[(2-methyl-3-nitrophenyl)methyl]oxolan-2-one (PubChem CID 103343631) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-acetyl-3-[(2-methyl-3-nitrophenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-[(2-methyl-3-nitrophenyl)methyl]oxolan-2-one
PubChem CID103343631
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name3-acetyl-3-[(2-methyl-3-nitrophenyl)methyl]oxolan-2-one
SMILESCC(=O)C1(Cc2cccc([N+](=O)[O-])c2C)CCOC1=O
InChIInChI=1S/C14H15NO5/c1-9-11(4-3-5-12(9)15(18)19)8-14(10(2)16)6-7-20-13(14)17/h3-5H,6-8H2,1-2H3
InChIKeyHYLKDVJXTGTNRV-UHFFFAOYSA-N
XLogP1.97
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-[(2-methyl-3-nitrophenyl)methyl]oxolan-2-one?
The IUPAC name of 3-acetyl-3-[(2-methyl-3-nitrophenyl)methyl]oxolan-2-one (CID 103343631) is 3-acetyl-3-[(2-methyl-3-nitrophenyl)methyl]oxolan-2-one.
What is the SMILES notation for 3-acetyl-3-[(2-methyl-3-nitrophenyl)methyl]oxolan-2-one?
The canonical SMILES for 3-acetyl-3-[(2-methyl-3-nitrophenyl)methyl]oxolan-2-one is CC(=O)C1(Cc2cccc([N+](=O)[O-])c2C)CCOC1=O.
What is the InChIKey of 3-acetyl-3-[(2-methyl-3-nitrophenyl)methyl]oxolan-2-one?
The InChIKey is HYLKDVJXTGTNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-9-11(4-3-5-12(9)15(18)19)8-14(10(2)16)6-7-20-13(14)17/h3-5H,6-8H2,1-2H3.
What are the key properties of 3-acetyl-3-[(2-methyl-3-nitrophenyl)methyl]oxolan-2-one?
3-acetyl-3-[(2-methyl-3-nitrophenyl)methyl]oxolan-2-one has a molecular weight of 277.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-[(2-methyl-3-nitrophenyl)methyl]oxolan-2-one is sourced from PubChem (CID 103343631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).