4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid

C14H16ClNO5 — CID 114450930

IUPAC4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCc2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C14H16ClNO5/c15-13-7-11(16(19)20)4-1-10(13)8-21-12-5-2-9(3-6-12)14(17)18/h1,4,7,9,12H,2-3,5-6,8H2,(H,17,18)
InChIKeyAXZOGUMRXBWJST-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.41
Rot. Bonds5

About 4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid

4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid (PubChem CID 114450930) has the molecular formula C14H16ClNO5 and a molecular weight of 313.74 g/mol. Its IUPAC name is 4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid
PubChem CID114450930
Molecular FormulaC14H16ClNO5
Molecular Weight313.74 g/mol
Exact Mass313.07
IUPAC Name4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCc2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C14H16ClNO5/c15-13-7-11(16(19)20)4-1-10(13)8-21-12-5-2-9(3-6-12)14(17)18/h1,4,7,9,12H,2-3,5-6,8H2,(H,17,18)
InChIKeyAXZOGUMRXBWJST-UHFFFAOYSA-N
XLogP3.41
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.41
H-Bond Donors ≤ 51
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

(4-Nitrophenyl)methyl 2-(4-chlorophenyl)acetate
CID 891373
(2-Chloro-4-nitrophenyl)methyl benzoate
CID 2992569
methyl (3S,4S)-3-(2-chlorophenyl)-4-hydroxy-2-methylidene-4-(4-nitrophenyl)butanoate
CID 135002550
4-[(3-Fluoro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid
CID 114451008
4-Nitrobenzyl 4-hydroxycyclohexanecarboxylate
CID 21249053
(4-Oxocyclohexyl) 2-chloro-4-nitrobenzoate
CID 23470385
2-[(2-Chloro-4-nitrophenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid
CID 58474096
[(1R)-1-(2-chlorophenyl)ethyl] 2-(4-nitrophenyl)acetate
CID 89449075
(2-Chloro-4-nitrophenyl)methyl acetate
CID 151235395
[(1S)-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 895206
[(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 2195552
(4-Nitrophenyl)methyl 2-(2,6-dichlorophenyl)acetate
CID 2365427

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid (CID 114450930) is 4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(OCc2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is AXZOGUMRXBWJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5/c15-13-7-11(16(19)20)4-1-10(13)8-21-12-5-2-9(3-6-12)14(17)18/h1,4,7,9,12H,2-3,5-6,8H2,(H,17,18).
What are the key properties of 4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid?
4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 313.74 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114450930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).