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

C16H21NO4 — CID 114341232

IUPAC1-[5-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(OC2CCC(C)(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H21NO4/c1-11(18)14-10-13(4-5-15(14)17(19)20)21-12-6-8-16(2,3)9-7-12/h4-5,10,12H,6-9H2,1-3H3
InChIKeyWSQKZDQXBVZEAY-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.14
Rot. Bonds4

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

1-[5-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone (PubChem CID 114341232) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[5-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone
PubChem CID114341232
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[5-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(OC2CCC(C)(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H21NO4/c1-11(18)14-10-13(4-5-15(14)17(19)20)21-12-6-8-16(2,3)9-7-12/h4-5,10,12H,6-9H2,1-3H3
InChIKeyWSQKZDQXBVZEAY-UHFFFAOYSA-N
XLogP4.14
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.14
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-(5-cyclohexyloxy-2-nitrophenyl)ethanone
CID 104613740
4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid
CID 114340766
1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone
CID 102606558
1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone
CID 104613853
2-amino-5-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114341710
1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone
CID 104613663
1-(2-amino-5-cyclohexyloxyphenyl)ethanone
CID 113433081
4-(4,4-dimethylcyclohexyl)oxybenzene-1,2-diamine
CID 106748575
3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79646715
1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone
CID 114341240
1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613685
4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid
CID 156749027

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone (CID 114341232) is 1-[5-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone is CC(=O)c1cc(OC2CCC(C)(C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone?
The InChIKey is WSQKZDQXBVZEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(18)14-10-13(4-5-15(14)17(19)20)21-12-6-8-16(2,3)9-7-12/h4-5,10,12H,6-9H2,1-3H3.
What are the key properties of 1-[5-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone?
1-[5-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone has a molecular weight of 291.35 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone is sourced from PubChem (CID 114341232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).