1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone

C14H19NO5 — CID 106665886

IUPAC1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone
SMILESCOC(C)(C)CCOc1ccc([N+](=O)[O-])c(C(C)=O)c1
InChIInChI=1S/C14H19NO5/c1-10(16)12-9-11(5-6-13(12)15(17)18)20-8-7-14(2,3)19-4/h5-6,9H,7-8H2,1-4H3
InChIKeyJTNUVZCFEIPGTK-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.99
Rot. Bonds7

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

1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone (PubChem CID 106665886) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone
PubChem CID106665886
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone
SMILESCOC(C)(C)CCOc1ccc([N+](=O)[O-])c(C(C)=O)c1
InChIInChI=1S/C14H19NO5/c1-10(16)12-9-11(5-6-13(12)15(17)18)20-8-7-14(2,3)19-4/h5-6,9H,7-8H2,1-4H3
InChIKeyJTNUVZCFEIPGTK-UHFFFAOYSA-N
XLogP2.99
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.99
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

5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-nitrophenyl]ethanone
CID 104613756
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
5-butoxy-2-nitrobenzamide
CID 70418423
1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone
CID 104613742
1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone
CID 103033790
4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide
CID 70054137
3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione
CID 19692212
methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate
CID 177325757
[4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol
CID 103034156
4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608
1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone
CID 104529884

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone (CID 106665886) is 1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone is COC(C)(C)CCOc1ccc([N+](=O)[O-])c(C(C)=O)c1.
What is the InChIKey of 1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone?
The InChIKey is JTNUVZCFEIPGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-10(16)12-9-11(5-6-13(12)15(17)18)20-8-7-14(2,3)19-4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone?
1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone has a molecular weight of 281.31 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone is sourced from PubChem (CID 106665886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).