1-(5-methyloxolan-2-yl)-2-(4-nitrophenyl)ethanone

C13H15NO4 — CID 81330159

IUPAC1-(5-methyloxolan-2-yl)-2-(4-nitrophenyl)ethanone
SMILESCC1CCC(C(=O)Cc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C13H15NO4/c1-9-2-7-13(18-9)12(15)8-10-3-5-11(6-4-10)14(16)17/h3-6,9,13H,2,7-8H2,1H3
InChIKeyMNOBLJYSCJWFEP-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.27
Rot. Bonds4

About 1-(5-methyloxolan-2-yl)-2-(4-nitrophenyl)ethanone

1-(5-methyloxolan-2-yl)-2-(4-nitrophenyl)ethanone (PubChem CID 81330159) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(5-methyloxolan-2-yl)-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(5-methyloxolan-2-yl)-2-(4-nitrophenyl)ethanone
PubChem CID81330159
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-(5-methyloxolan-2-yl)-2-(4-nitrophenyl)ethanone
SMILESCC1CCC(C(=O)Cc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C13H15NO4/c1-9-2-7-13(18-9)12(15)8-10-3-5-11(6-4-10)14(16)17/h3-6,9,13H,2,7-8H2,1H3
InChIKeyMNOBLJYSCJWFEP-UHFFFAOYSA-N
XLogP2.27
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 4249885
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
N-methyl-3-[(2S,5R)-5-methyloxolan-2-yl]-N-[(4-nitrophenyl)methyl]propanamide
CID 97218664
N-methyl-3-[(2R,5S)-5-methyloxolan-2-yl]-N-[(4-nitrophenyl)methyl]propanamide
CID 97218663
potassium 2-(4-nitrophenyl)acetate
CID 15261201
2-(3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanone
CID 81330350
N-(2,3-dimethylcyclohexyl)-2-(4-nitrophenyl)acetamide
CID 51165974
N-(3-azabicyclo[3.1.0]hexan-6-yl)-2-(4-nitrophenyl)acetamide
CID 43594379
5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid
CID 103239714
N-[(E)-(2-methylcyclohexylidene)amino]-2-(4-nitrophenyl)acetamide
CID 6384080
4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 66220760
2-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 55084672

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyloxolan-2-yl)-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-(5-methyloxolan-2-yl)-2-(4-nitrophenyl)ethanone (CID 81330159) is 1-(5-methyloxolan-2-yl)-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(5-methyloxolan-2-yl)-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-(5-methyloxolan-2-yl)-2-(4-nitrophenyl)ethanone is CC1CCC(C(=O)Cc2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of 1-(5-methyloxolan-2-yl)-2-(4-nitrophenyl)ethanone?
The InChIKey is MNOBLJYSCJWFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9-2-7-13(18-9)12(15)8-10-3-5-11(6-4-10)14(16)17/h3-6,9,13H,2,7-8H2,1H3.
What are the key properties of 1-(5-methyloxolan-2-yl)-2-(4-nitrophenyl)ethanone?
1-(5-methyloxolan-2-yl)-2-(4-nitrophenyl)ethanone has a molecular weight of 249.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyloxolan-2-yl)-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 81330159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).