1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone

C14H17NO5 — CID 103134377

IUPAC1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1OCC1CCC(C)O1
InChIInChI=1S/C14H17NO5/c1-9-3-5-12(20-9)8-19-14-6-4-11(15(17)18)7-13(14)10(2)16/h4,6-7,9,12H,3,5,8H2,1-2H3
InChIKeyQPYBFVPXRCOOJN-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.74
Rot. Bonds5

About 1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone

1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone (PubChem CID 103134377) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone
PubChem CID103134377
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1OCC1CCC(C)O1
InChIInChI=1S/C14H17NO5/c1-9-3-5-12(20-9)8-19-14-6-4-11(15(17)18)7-13(14)10(2)16/h4,6-7,9,12H,3,5,8H2,1-2H3
InChIKeyQPYBFVPXRCOOJN-UHFFFAOYSA-N
XLogP2.74
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.74
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

2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid
CID 103134540
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
2-(2-acetyl-4-nitrophenoxy)-N-cyclopropyl-N-methylacetamide
CID 115774350
5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
CID 103134531
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760
methyl 2-(2-acetyl-4-nitrophenoxy)acetate
CID 13499189
1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone
CID 11427119
5-methoxy-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
CID 103132673
2-(cyclopentylmethoxy)-5-nitrobenzoic acid
CID 61343557
1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone
CID 116541610
1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone
CID 63556464
2-(2-acetyl-4-nitrophenoxy)-N-ethylacetamide
CID 115774349

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone (CID 103134377) is 1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])ccc1OCC1CCC(C)O1.
What is the InChIKey of 1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone?
The InChIKey is QPYBFVPXRCOOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9-3-5-12(20-9)8-19-14-6-4-11(15(17)18)7-13(14)10(2)16/h4,6-7,9,12H,3,5,8H2,1-2H3.
What are the key properties of 1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone?
1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone has a molecular weight of 279.29 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone is sourced from PubChem (CID 103134377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).