3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one

C14H17NO4 — CID 79625164

IUPAC3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one
SMILESCCc1ccc(OC2CCCC(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO4/c1-2-10-6-7-14(13(8-10)15(17)18)19-12-5-3-4-11(16)9-12/h6-8,12H,2-5,9H2,1H3
InChIKeyRYXAPYMFSYLDJQ-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.05
Rot. Bonds4

About 3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one

3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one (PubChem CID 79625164) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one.

Molecular Properties

Compound Name3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one
PubChem CID79625164
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one
SMILESCCc1ccc(OC2CCCC(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO4/c1-2-10-6-7-14(13(8-10)15(17)18)19-12-5-3-4-11(16)9-12/h6-8,12H,2-5,9H2,1H3
InChIKeyRYXAPYMFSYLDJQ-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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

3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one
CID 79618040
3-nitro-4-(3-oxocyclopentyl)oxybenzamide
CID 79643110
3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol
CID 66345446
2-ethoxy-3-(4-ethyl-2-nitrophenoxy)cyclobutan-1-ol
CID 104675439
1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene
CID 104674118
N-[(4-cyclopentyloxy-3-nitrophenyl)methyl]-2-methoxyethanamine
CID 63058395
3-(2,4-dimethylphenoxy)cyclohexan-1-one
CID 79617810
4-bromo-1-cyclobutyloxy-2-nitrobenzene
CID 62141791
1-ethenoxy-4-ethyl-2-nitrobenzene
CID 66367399
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
1-(4-ethyl-2-nitrophenoxy)propan-2-amine
CID 102689380

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one?
The IUPAC name of 3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one (CID 79625164) is 3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one.
What is the SMILES notation for 3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one?
The canonical SMILES for 3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one is CCc1ccc(OC2CCCC(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one?
The InChIKey is RYXAPYMFSYLDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-2-10-6-7-14(13(8-10)15(17)18)19-12-5-3-4-11(16)9-12/h6-8,12H,2-5,9H2,1H3.
What are the key properties of 3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one?
3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one has a molecular weight of 263.29 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one is sourced from PubChem (CID 79625164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).