1-(5-cyclohexyloxy-2-nitrophenyl)ethanone

C14H17NO4 — CID 104613740

IUPAC1-(5-cyclohexyloxy-2-nitrophenyl)ethanone
SMILESCC(=O)c1cc(OC2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO4/c1-10(16)13-9-12(7-8-14(13)15(17)18)19-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3
InChIKeyKIGLDJQTTQZYEN-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.51
Rot. Bonds4

About 1-(5-cyclohexyloxy-2-nitrophenyl)ethanone

1-(5-cyclohexyloxy-2-nitrophenyl)ethanone (PubChem CID 104613740) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-(5-cyclohexyloxy-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(5-cyclohexyloxy-2-nitrophenyl)ethanone
PubChem CID104613740
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-(5-cyclohexyloxy-2-nitrophenyl)ethanone
SMILESCC(=O)c1cc(OC2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO4/c1-10(16)13-9-12(7-8-14(13)15(17)18)19-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3
InChIKeyKIGLDJQTTQZYEN-UHFFFAOYSA-N
XLogP3.51
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.51
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-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone
CID 114341232
1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone
CID 104613853
1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone
CID 102606558
1-(2-amino-5-cyclohexyloxyphenyl)ethanone
CID 113433081
1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone
CID 104613942
5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide
CID 60614896
4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid
CID 114340766
1-(3-cyclohexyloxyphenyl)ethanone
CID 43208744
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
1-(5-cyclobutyloxy-4-nitrothiophen-2-yl)ethanone
CID 112623170
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexyloxy-2-nitrophenyl)ethanone?
The IUPAC name of 1-(5-cyclohexyloxy-2-nitrophenyl)ethanone (CID 104613740) is 1-(5-cyclohexyloxy-2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(5-cyclohexyloxy-2-nitrophenyl)ethanone?
The canonical SMILES for 1-(5-cyclohexyloxy-2-nitrophenyl)ethanone is CC(=O)c1cc(OC2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-cyclohexyloxy-2-nitrophenyl)ethanone?
The InChIKey is KIGLDJQTTQZYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10(16)13-9-12(7-8-14(13)15(17)18)19-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3.
What are the key properties of 1-(5-cyclohexyloxy-2-nitrophenyl)ethanone?
1-(5-cyclohexyloxy-2-nitrophenyl)ethanone has a molecular weight of 263.29 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexyloxy-2-nitrophenyl)ethanone is sourced from PubChem (CID 104613740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).