1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone

C14H17NO5 — CID 43798938

IUPAC1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone
SMILESO=C(COCC1CCCCO1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO5/c16-14(10-19-9-13-3-1-2-8-20-13)11-4-6-12(7-5-11)15(17)18/h4-7,13H,1-3,8-10H2
InChIKeyVTIVKJKLTQJPGA-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.36
Rot. Bonds6

About 1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone

1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone (PubChem CID 43798938) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone
PubChem CID43798938
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone
SMILESO=C(COCC1CCCCO1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO5/c16-14(10-19-9-13-3-1-2-8-20-13)11-4-6-12(7-5-11)15(17)18/h4-7,13H,1-3,8-10H2
InChIKeyVTIVKJKLTQJPGA-UHFFFAOYSA-N
XLogP2.36
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.36
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

4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile
CID 43798900
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
1-(4-ethoxyphenyl)-2-(oxolan-2-ylmethoxy)ethanone
CID 43798299
1-(3,4-dichlorophenyl)-2-(oxolan-2-ylmethoxy)ethanone
CID 43798272
[(2S)-oxolan-2-yl]methyl N-(4-nitrophenyl)carbamate
CID 7126263
oxolan-2-ylmethyl 4-nitrobenzenesulfonate
CID 2827480
2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
CID 96528425
(2S)-N-methyl-N-(4-nitrophenyl)-2-[[(2S)-oxan-2-yl]methoxy]propanamide
CID 95568638
2-[(2,4-dinitrophenoxy)methyl]oxane
CID 15869090
oxolan-2-ylmethyl 4-amino-3-nitrobenzoate
CID 42915193
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-nitrobenzoate
CID 2653760
oxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate
CID 56809309

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone?
The IUPAC name of 1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone (CID 43798938) is 1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone.
What is the SMILES notation for 1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone?
The canonical SMILES for 1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone is O=C(COCC1CCCCO1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone?
The InChIKey is VTIVKJKLTQJPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c16-14(10-19-9-13-3-1-2-8-20-13)11-4-6-12(7-5-11)15(17)18/h4-7,13H,1-3,8-10H2.
What are the key properties of 1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone?
1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone has a molecular weight of 279.29 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone is sourced from PubChem (CID 43798938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).