1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone

C16H15NO4 — CID 104529803

IUPAC1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C)ccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO4/c1-10-4-5-11(2)16(8-10)21-13-6-7-14(12(3)18)15(9-13)17(19)20/h4-9H,1-3H3
InChIKeyGZLNLIFVBLRZIT-UHFFFAOYSA-N
MW285.30 g/mol
LogP4.21
Rot. Bonds4

About 1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone

1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone (PubChem CID 104529803) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone
PubChem CID104529803
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C)ccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO4/c1-10-4-5-11(2)16(8-10)21-13-6-7-14(12(3)18)15(9-13)17(19)20/h4-9H,1-3H3
InChIKeyGZLNLIFVBLRZIT-UHFFFAOYSA-N
XLogP4.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone
CID 104529848
1-[4-(3,5-dimethylphenoxy)-2-nitrophenyl]ethanone
CID 104529805
[5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone
CID 5164239
1,4-dimethyl-2-(4-nitrophenoxy)benzene
CID 22164458
1-[5-(2,4-dimethylphenoxy)-2-methylphenyl]ethanone
CID 59067571
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone
CID 104613841
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395720
[4-(2,5-dimethylphenoxy)-3-nitrophenyl]methanol
CID 28964150
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
4-(2,5-dimethylphenoxy)benzoic acid
CID 22684928

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone (CID 104529803) is 1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone is CC(=O)c1ccc(Oc2cc(C)ccc2C)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone?
The InChIKey is GZLNLIFVBLRZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10-4-5-11(2)16(8-10)21-13-6-7-14(12(3)18)15(9-13)17(19)20/h4-9H,1-3H3.
What are the key properties of 1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone?
1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone has a molecular weight of 285.30 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone is sourced from PubChem (CID 104529803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).