4-[(5-chloro-2-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid

C14H16ClNO5 — CID 114451328

IUPAC4-[(5-chloro-2-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCc2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16ClNO5/c15-11-3-6-13(16(19)20)10(7-11)8-21-12-4-1-9(2-5-12)14(17)18/h3,6-7,9,12H,1-2,4-5,8H2,(H,17,18)
InChIKeyDMSZRIBHQXBXLM-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.41
Rot. Bonds5

About 4-[(5-chloro-2-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid

4-[(5-chloro-2-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid (PubChem CID 114451328) has the molecular formula C14H16ClNO5 and a molecular weight of 313.74 g/mol. Its IUPAC name is 4-[(5-chloro-2-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid
PubChem CID114451328
Molecular FormulaC14H16ClNO5
Molecular Weight313.74 g/mol
Exact Mass313.07
IUPAC Name4-[(5-chloro-2-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCc2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16ClNO5/c15-11-3-6-13(16(19)20)10(7-11)8-21-12-4-1-9(2-5-12)14(17)18/h3,6-7,9,12H,1-2,4-5,8H2,(H,17,18)
InChIKeyDMSZRIBHQXBXLM-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

3-[(5-chloro-2-nitrophenyl)methoxy]azetidine
CID 79580917
4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid
CID 114451377
(5-chloro-2-nitrophenyl)methoxy-trimethylsilane
CID 91738137
3-[(4-chloro-2-nitrophenyl)methoxy]azetidine
CID 63106816
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid
CID 79580843
3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 79580758
3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine
CID 79464860
1-(cyclobutyloxymethyl)-2-nitrobenzene
CID 122651688
(5-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 134116445
1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one
CID 115472034
[4-[(5-chloro-2-nitrophenyl)methoxy]phenyl]methanol
CID 79214399

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5-chloro-2-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid (CID 114451328) is 4-[(5-chloro-2-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-2-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-2-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(OCc2cc(Cl)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[(5-chloro-2-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is DMSZRIBHQXBXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5/c15-11-3-6-13(16(19)20)10(7-11)8-21-12-4-1-9(2-5-12)14(17)18/h3,6-7,9,12H,1-2,4-5,8H2,(H,17,18).
What are the key properties of 4-[(5-chloro-2-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid?
4-[(5-chloro-2-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-[(5-chloro-2-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114451328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).