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

C15H15NO4S — CID 116541610

IUPAC1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone
SMILESCCc1ccc(COc2ccc([N+](=O)[O-])cc2C(C)=O)s1
InChIInChI=1S/C15H15NO4S/c1-3-12-5-6-13(21-12)9-20-15-7-4-11(16(18)19)8-14(15)10(2)17/h4-8H,3,9H2,1-2H3
InChIKeyMKVWFXMJKZLUKK-UHFFFAOYSA-N
MW305.36 g/mol
LogP4.00
Rot. Bonds6

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

1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone (PubChem CID 116541610) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone
PubChem CID116541610
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone
SMILESCCc1ccc(COc2ccc([N+](=O)[O-])cc2C(C)=O)s1
InChIInChI=1S/C15H15NO4S/c1-3-12-5-6-13(21-12)9-20-15-7-4-11(16(18)19)8-14(15)10(2)17/h4-8H,3,9H2,1-2H3
InChIKeyMKVWFXMJKZLUKK-UHFFFAOYSA-N
XLogP4.00
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 54.00
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

1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774346
methyl 2-(2-acetyl-4-nitrophenoxy)acetate
CID 13499189
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760
2-(2-acetyl-4-nitrophenoxy)-N-ethylacetamide
CID 115774349
1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanone
CID 115969597
2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid
CID 63020472
1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774339
1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone
CID 115774331
1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone
CID 11427119
1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone
CID 103134377
1-[2-(4-chlorophenoxy)-5-nitrophenyl]ethanone
CID 62873585

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone (CID 116541610) is 1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone is CCc1ccc(COc2ccc([N+](=O)[O-])cc2C(C)=O)s1.
What is the InChIKey of 1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone?
The InChIKey is MKVWFXMJKZLUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-3-12-5-6-13(21-12)9-20-15-7-4-11(16(18)19)8-14(15)10(2)17/h4-8H,3,9H2,1-2H3.
What are the key properties of 1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone?
1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone has a molecular weight of 305.36 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone is sourced from PubChem (CID 116541610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).