1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone

C16H21NO5 — CID 119045929

IUPAC1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(OCC(O)C2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21NO5/c1-11(18)13-7-8-16(14(9-13)17(20)21)22-10-15(19)12-5-3-2-4-6-12/h7-9,12,15,19H,2-6,10H2,1H3
InChIKeyFKKXZEHMHFLYKM-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.12
Rot. Bonds6

About 1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone

1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone (PubChem CID 119045929) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone
PubChem CID119045929
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(OCC(O)C2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21NO5/c1-11(18)13-7-8-16(14(9-13)17(20)21)22-10-15(19)12-5-3-2-4-6-12/h7-9,12,15,19H,2-6,10H2,1H3
InChIKeyFKKXZEHMHFLYKM-UHFFFAOYSA-N
XLogP3.12
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-nitrophenyl]ethanone
CID 109415740
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
CID 43614140
N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide
CID 90498788
2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one
CID 82064102
1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone
CID 2737280
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
N-(2-amino-1-cyclohexylethyl)-4-methoxy-3-nitrobenzamide;hydrochloride
CID 119591436
(2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide
CID 94796869
N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 119620943
1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
CID 9279079
1-cyclohexyl-2-(2-methoxy-4-methylphenoxy)ethanol
CID 104753531

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone (CID 119045929) is 1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone is CC(=O)c1ccc(OCC(O)C2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone?
The InChIKey is FKKXZEHMHFLYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11(18)13-7-8-16(14(9-13)17(20)21)22-10-15(19)12-5-3-2-4-6-12/h7-9,12,15,19H,2-6,10H2,1H3.
What are the key properties of 1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone?
1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone has a molecular weight of 307.35 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone is sourced from PubChem (CID 119045929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).