1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one

C16H15NO4 — CID 115994725

IUPAC1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1Oc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C16H15NO4/c1-3-14(18)13-6-4-5-7-15(13)21-16-10-12(17(19)20)9-8-11(16)2/h4-10H,3H2,1-2H3
InChIKeyVSCMWMWMKXHXLV-UHFFFAOYSA-N
MW285.30 g/mol
LogP4.29
Rot. Bonds5

About 1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one

1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one (PubChem CID 115994725) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one
PubChem CID115994725
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1Oc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C16H15NO4/c1-3-14(18)13-6-4-5-7-15(13)21-16-10-12(17(19)20)9-8-11(16)2/h4-10H,3H2,1-2H3
InChIKeyVSCMWMWMKXHXLV-UHFFFAOYSA-N
XLogP4.29
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 54.29
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-methyl-2-(2-methylphenoxy)-4-nitrobenzene
CID 141213326
(1R)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol
CID 103960584
(1S)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol
CID 103960585
2-[2-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566430
1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one
CID 115994733
4-fluoro-2-(2-methyl-5-nitrophenoxy)benzoic acid
CID 107016608
2-bromo-6-(2-methyl-5-nitrophenoxy)benzoic acid
CID 114888658
3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one
CID 116692074
1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one
CID 104831813
1-[2-(4-chloro-2,6-dimethylphenoxy)phenyl]propan-1-one
CID 115994681
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
1-[2-(2-methoxy-4-methylphenoxy)phenyl]propan-1-one
CID 115994697

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one?
The IUPAC name of 1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one (CID 115994725) is 1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one is CCC(=O)c1ccccc1Oc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one?
The InChIKey is VSCMWMWMKXHXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-3-14(18)13-6-4-5-7-15(13)21-16-10-12(17(19)20)9-8-11(16)2/h4-10H,3H2,1-2H3.
What are the key properties of 1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one?
1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one has a molecular weight of 285.30 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-one is sourced from PubChem (CID 115994725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).