1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone

C12H15NO5 — CID 62873760

IUPAC1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
SMILESCOCCCOc1ccc([N+](=O)[O-])cc1C(C)=O
InChIInChI=1S/C12H15NO5/c1-9(14)11-8-10(13(15)16)4-5-12(11)18-7-3-6-17-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyMBDKYMLARMCZQR-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.21
Rot. Bonds7

About 1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone

1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone (PubChem CID 62873760) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
PubChem CID62873760
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
SMILESCOCCCOc1ccc([N+](=O)[O-])cc1C(C)=O
InChIInChI=1S/C12H15NO5/c1-9(14)11-8-10(13(15)16)4-5-12(11)18-7-3-6-17-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyMBDKYMLARMCZQR-UHFFFAOYSA-N
XLogP2.21
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone
CID 115774331
methyl 2-(2-acetyl-4-nitrophenoxy)acetate
CID 13499189
1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone
CID 11427119
2-(2-acetyl-4-nitrophenoxy)-N-ethylacetamide
CID 115774349
1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone
CID 116541603
1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid
CID 175523332
1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone
CID 116541610
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid
CID 63191832
1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanone
CID 115969597

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone (CID 62873760) is 1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone is COCCCOc1ccc([N+](=O)[O-])cc1C(C)=O.
What is the InChIKey of 1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone?
The InChIKey is MBDKYMLARMCZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-9(14)11-8-10(13(15)16)4-5-12(11)18-7-3-6-17-2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone?
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone has a molecular weight of 253.25 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone is sourced from PubChem (CID 62873760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).