1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone

C16H21NO4 — CID 104613853

IUPAC1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone
SMILESCCC1CCCC(Oc2ccc([N+](=O)[O-])c(C(C)=O)c2)C1
InChIInChI=1S/C16H21NO4/c1-3-12-5-4-6-13(9-12)21-14-7-8-16(17(19)20)15(10-14)11(2)18/h7-8,10,12-13H,3-6,9H2,1-2H3
InChIKeyBCMONVLABMEOON-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.14
Rot. Bonds5

About 1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone

1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone (PubChem CID 104613853) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone
PubChem CID104613853
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone
SMILESCCC1CCCC(Oc2ccc([N+](=O)[O-])c(C(C)=O)c2)C1
InChIInChI=1S/C16H21NO4/c1-3-12-5-4-6-13(9-12)21-14-7-8-16(17(19)20)15(10-14)11(2)18/h7-8,10,12-13H,3-6,9H2,1-2H3
InChIKeyBCMONVLABMEOON-UHFFFAOYSA-N
XLogP4.14
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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
1-[5-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone
CID 114341232
1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone
CID 102606558
4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid
CID 81294246
5-(3-ethylcyclohexyl)oxy-2-methoxyaniline
CID 103201492
1-(2-amino-5-cyclohexyloxyphenyl)ethanone
CID 113433081
4-(3-ethoxy-4-nitrophenoxy)cyclohexan-1-amine
CID 63675702
1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene
CID 65202199
(1S)-1-[4-(3-ethylcyclohexyl)oxyphenyl]ethanamine
CID 78967085
1-[2-amino-4-(3-methoxycyclohexyl)oxyphenyl]ethanone
CID 104529355
4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 64749237
3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid
CID 64747303

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone (CID 104613853) is 1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone is CCC1CCCC(Oc2ccc([N+](=O)[O-])c(C(C)=O)c2)C1.
What is the InChIKey of 1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone?
The InChIKey is BCMONVLABMEOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-12-5-4-6-13(9-12)21-14-7-8-16(17(19)20)15(10-14)11(2)18/h7-8,10,12-13H,3-6,9H2,1-2H3.
What are the key properties of 1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone?
1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone has a molecular weight of 291.35 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).