2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone

C14H16ClNO4 — CID 115595147

IUPAC2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone
SMILESO=C(COc1ccc([N+](=O)[O-])c(Cl)c1)C1CCCCC1
InChIInChI=1S/C14H16ClNO4/c15-12-8-11(6-7-13(12)16(18)19)20-9-14(17)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2
InChIKeyDNCBSRMVHBOSPC-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.78
Rot. Bonds5

About 2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone

2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone (PubChem CID 115595147) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone.

Molecular Properties

Compound Name2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone
PubChem CID115595147
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone
SMILESO=C(COc1ccc([N+](=O)[O-])c(Cl)c1)C1CCCCC1
InChIInChI=1S/C14H16ClNO4/c15-12-8-11(6-7-13(12)16(18)19)20-9-14(17)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2
InChIKeyDNCBSRMVHBOSPC-UHFFFAOYSA-N
XLogP3.78
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.78
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

2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone
CID 63904601
2-(3-chloro-4-nitrophenoxy)-N-cyclohexylacetamide
CID 78977054
1-cyclohexyl-2-(4-methoxy-3-nitrophenoxy)ethanone
CID 103201857
1-cyclopropyl-2-(3-fluoro-4-nitrophenoxy)ethanone
CID 63904794
2-(3-chloro-4-nitrophenoxy)-N-(cyclopropylmethyl)acetamide
CID 47443106
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
2-(3-chloro-4-nitrophenoxy)-N-(oxan-4-yl)acetamide
CID 78924749
1-cyclopentyl-2-(2,6-dichloro-4-nitrophenoxy)ethanone
CID 104752005
2-(3-chloro-4-nitrophenoxy)-1-phenylethanone
CID 47443115
1-cyclohexyl-2-(3,4-dimethylphenoxy)ethanone
CID 115582250
4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 76974995
2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
CID 113442118

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone?
The IUPAC name of 2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone (CID 115595147) is 2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone.
What is the SMILES notation for 2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone?
The canonical SMILES for 2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone is O=C(COc1ccc([N+](=O)[O-])c(Cl)c1)C1CCCCC1.
What is the InChIKey of 2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone?
The InChIKey is DNCBSRMVHBOSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c15-12-8-11(6-7-13(12)16(18)19)20-9-14(17)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2.
What are the key properties of 2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone?
2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone has a molecular weight of 297.74 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone is sourced from PubChem (CID 115595147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).