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

C14H17NO3 — CID 66545564

IUPAC1-[4-(2-nitrophenyl)cyclohexyl]ethanone
SMILESCC(=O)C1CCC(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17NO3/c1-10(16)11-6-8-12(9-7-11)13-4-2-3-5-14(13)15(17)18/h2-5,11-12H,6-9H2,1H3
InChIKeyKRXBYHMFDQBTNV-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.46
Rot. Bonds3

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

1-[4-(2-nitrophenyl)cyclohexyl]ethanone (PubChem CID 66545564) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-[4-(2-nitrophenyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-nitrophenyl)cyclohexyl]ethanone
PubChem CID66545564
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-[4-(2-nitrophenyl)cyclohexyl]ethanone
SMILESCC(=O)C1CCC(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17NO3/c1-10(16)11-6-8-12(9-7-11)13-4-2-3-5-14(13)15(17)18/h2-5,11-12H,6-9H2,1H3
InChIKeyKRXBYHMFDQBTNV-UHFFFAOYSA-N
XLogP3.46
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3S)-3-(2-nitrophenyl)pyrrolidine
CID 95436908
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
2-(2-nitrophenyl)cyclohexan-1-ol
CID 82242231
(1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one
CID 10513686
2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
N-[(E)-1-cyclopropylethylideneamino]-2-nitroaniline
CID 6326525
2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol
CID 159298843
2,2-dimethyl-3-(2-nitrophenyl)cyclobutan-1-amine
CID 81414944
methyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate
CID 14833444
4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 153492769
1-benzyl-3-(2-nitrophenyl)pyrrolidine
CID 23087338
4-(2-nitrophenyl)-1,3-thiazolidine-2-carboxylic acid
CID 71651869

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-nitrophenyl)cyclohexyl]ethanone?
The IUPAC name of 1-[4-(2-nitrophenyl)cyclohexyl]ethanone (CID 66545564) is 1-[4-(2-nitrophenyl)cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-(2-nitrophenyl)cyclohexyl]ethanone?
The canonical SMILES for 1-[4-(2-nitrophenyl)cyclohexyl]ethanone is CC(=O)C1CCC(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(2-nitrophenyl)cyclohexyl]ethanone?
The InChIKey is KRXBYHMFDQBTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(16)11-6-8-12(9-7-11)13-4-2-3-5-14(13)15(17)18/h2-5,11-12H,6-9H2,1H3.
What are the key properties of 1-[4-(2-nitrophenyl)cyclohexyl]ethanone?
1-[4-(2-nitrophenyl)cyclohexyl]ethanone has a molecular weight of 247.29 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-nitrophenyl)cyclohexyl]ethanone is sourced from PubChem (CID 66545564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).