2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one

C14H17NO4 — CID 10956386

IUPAC2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one
SMILESCOC(c1ccc([N+](=O)[O-])cc1)C1CCCCC1=O
InChIInChI=1S/C14H17NO4/c1-19-14(12-4-2-3-5-13(12)16)10-6-8-11(9-7-10)15(17)18/h6-9,12,14H,2-5H2,1H3
InChIKeyFZGCRRZJUNBGNF-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.04
Rot. Bonds4

About 2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one

2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one (PubChem CID 10956386) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one
PubChem CID10956386
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one
SMILESCOC(c1ccc([N+](=O)[O-])cc1)C1CCCCC1=O
InChIInChI=1S/C14H17NO4/c1-19-14(12-4-2-3-5-13(12)16)10-6-8-11(9-7-10)15(17)18/h6-9,12,14H,2-5H2,1H3
InChIKeyFZGCRRZJUNBGNF-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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

(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11615750
(2S)-2-[(R)-methoxy(phenyl)methyl]cyclopentan-1-one
CID 101013744
diethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate
CID 102160946
(2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11276065
(2R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11195383
(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one
CID 11594291
(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one
CID 102034821
(2S)-2-[(R)-(4-fluorophenyl)-trimethylsilyloxymethyl]cyclohexan-1-one
CID 44556375
(2S)-2-(dimethoxymethyl)cyclohexan-1-one
CID 92982538
[(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate
CID 102522770
2-cyclopentyl-2-(4-nitrophenyl)acetic acid
CID 67078544
(2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one
CID 102108457

Frequently Asked Questions

What is the IUPAC name of 2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one?
The IUPAC name of 2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one (CID 10956386) is 2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for 2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one?
The canonical SMILES for 2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one is COC(c1ccc([N+](=O)[O-])cc1)C1CCCCC1=O.
What is the InChIKey of 2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one?
The InChIKey is FZGCRRZJUNBGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-19-14(12-4-2-3-5-13(12)16)10-6-8-11(9-7-10)15(17)18/h6-9,12,14H,2-5H2,1H3.
What are the key properties of 2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one?
2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one has a molecular weight of 263.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 10956386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).