1-(2-nitro-4-octan-2-yloxyphenyl)ethanone

C16H23NO4 — CID 104529829

IUPAC1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
SMILESCCCCCCC(C)Oc1ccc(C(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23NO4/c1-4-5-6-7-8-12(2)21-14-9-10-15(13(3)18)16(11-14)17(19)20/h9-12H,4-8H2,1-3H3
InChIKeyDGJLBPGYDRMMGV-UHFFFAOYSA-N
MW293.36 g/mol
LogP4.54
Rot. Bonds9

About 1-(2-nitro-4-octan-2-yloxyphenyl)ethanone

1-(2-nitro-4-octan-2-yloxyphenyl)ethanone (PubChem CID 104529829) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-(2-nitro-4-octan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
PubChem CID104529829
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
SMILESCCCCCCC(C)Oc1ccc(C(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23NO4/c1-4-5-6-7-8-12(2)21-14-9-10-15(13(3)18)16(11-14)17(19)20/h9-12H,4-8H2,1-3H3
InChIKeyDGJLBPGYDRMMGV-UHFFFAOYSA-N
XLogP4.54
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-nitro-4-octan-2-yloxyphenol
CID 22922931
1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone
CID 103283993
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
3-nitro-4-octan-2-yloxyphenol
CID 18521100
[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate
CID 102533198
1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone
CID 104529884
(4-acetyl-3-nitrophenyl) butaneperoxoate
CID 174769094
1-(4-bromo-2-octan-2-yloxyphenyl)ethanone
CID 82972449
4-nitro-3-[(2S)-octan-2-yl]oxyaniline
CID 140969762
4-chloro-2-nitro-1-octan-2-yloxybenzene
CID 67737336
N-ethyl-5-nitro-6-octan-2-yloxypyridin-2-amine
CID 80842189
4,4-dimethyl-2-[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl]-5H-1,3-oxazole
CID 22131784

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitro-4-octan-2-yloxyphenyl)ethanone?
The IUPAC name of 1-(2-nitro-4-octan-2-yloxyphenyl)ethanone (CID 104529829) is 1-(2-nitro-4-octan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-(2-nitro-4-octan-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-(2-nitro-4-octan-2-yloxyphenyl)ethanone is CCCCCCC(C)Oc1ccc(C(C)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-nitro-4-octan-2-yloxyphenyl)ethanone?
The InChIKey is DGJLBPGYDRMMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-5-6-7-8-12(2)21-14-9-10-15(13(3)18)16(11-14)17(19)20/h9-12H,4-8H2,1-3H3.
What are the key properties of 1-(2-nitro-4-octan-2-yloxyphenyl)ethanone?
1-(2-nitro-4-octan-2-yloxyphenyl)ethanone has a molecular weight of 293.36 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-4-octan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 104529829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).