1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one

C12H15NO5 — CID 112720297

IUPAC1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one
SMILESCCOc1c(OC)cc(C(=O)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-4-10(14)8-6-9(13(15)16)12(18-5-2)11(7-8)17-3/h6-7H,4-5H2,1-3H3
InChIKeyWMZADWYDOMCAIS-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.59
Rot. Bonds6

About 1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one

1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one (PubChem CID 112720297) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one
PubChem CID112720297
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one
SMILESCCOc1c(OC)cc(C(=O)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-4-10(14)8-6-9(13(15)16)12(18-5-2)11(7-8)17-3/h6-7H,4-5H2,1-3H3
InChIKeyWMZADWYDOMCAIS-UHFFFAOYSA-N
XLogP2.59
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.59
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

3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
CID 21459038
1-(4-ethoxy-3-fluoro-5-nitrophenyl)ethanone
CID 171013298
2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid
CID 21459187
ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
CID 86621576
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 110514733
2,3-diethoxy-4,6-dinitrophenol
CID 156633172
1-(3-chloro-5-ethoxy-4-methoxyphenyl)propan-1-one
CID 83952614
1-(8-methoxy-3-methylisoquinolin-6-yl)propan-1-one
CID 169409378
5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate
CID 174439392
2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790
1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5076741
1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea
CID 110508812

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one?
The IUPAC name of 1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one (CID 112720297) is 1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one?
The canonical SMILES for 1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one is CCOc1c(OC)cc(C(=O)CC)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one?
The InChIKey is WMZADWYDOMCAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-4-10(14)8-6-9(13(15)16)12(18-5-2)11(7-8)17-3/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one?
1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one has a molecular weight of 253.25 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one is sourced from PubChem (CID 112720297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).