1-[(6-bromo-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid

C12H14BrNO3 — CID 101461853

IUPAC1-[(6-bromo-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Oc2ccc(Br)nc2)CCCCC1
InChIInChI=1S/C12H14BrNO3/c13-10-5-4-9(8-14-10)17-12(11(15)16)6-2-1-3-7-12/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKeyAYYNWCPJOMBGDQ-UHFFFAOYSA-N
MW300.15 g/mol
LogP3.01
Rot. Bonds3

About 1-[(6-bromo-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid

1-[(6-bromo-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid (PubChem CID 101461853) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 1-[(6-bromo-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(6-bromo-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid
PubChem CID101461853
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name1-[(6-bromo-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Oc2ccc(Br)nc2)CCCCC1
InChIInChI=1S/C12H14BrNO3/c13-10-5-4-9(8-14-10)17-12(11(15)16)6-2-1-3-7-12/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKeyAYYNWCPJOMBGDQ-UHFFFAOYSA-N
XLogP3.01
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxyphenoxy)cyclohexane-1-carboxylic acid
CID 82133597
1-(4-ethylphenoxy)cyclopentane-1-carboxylic acid
CID 82129224
(2S)-2-[(6-bromo-3-pyridinyl)oxy]propanoic acid
CID 138717997
1-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid
CID 71743266
1-(azepan-1-yl)-2-[(6-bromo-3-pyridinyl)oxy]ethanone
CID 71853625
1-(6-bromo-3-pyridinyl)cyclopentane-1-carboxamide
CID 23134457
1-(2-bromoquinolin-4-yl)oxycyclobutane-1-carboxylic acid
CID 142191920
1-[3-(dimethylamino)phenoxy]cyclopentane-1-carboxylic acid
CID 82131344
1-(5-methyl-1H-imidazole-2-carbonyl)-4-[(6-methyl-3-pyridinyl)oxy]piperidine-4-carboxylic acid
CID 56883763
1-(4-benzoylphenoxy)cyclopropane-1-carboxylic acid
CID 156775993
1-(2-ethoxyphenoxy)cyclopentane-1-carboxylic acid
CID 82131439
1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595142

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(6-bromo-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid (CID 101461853) is 1-[(6-bromo-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(6-bromo-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(6-bromo-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid is O=C(O)C1(Oc2ccc(Br)nc2)CCCCC1.
What is the InChIKey of 1-[(6-bromo-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid?
The InChIKey is AYYNWCPJOMBGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-10-5-4-9(8-14-10)17-12(11(15)16)6-2-1-3-7-12/h4-5,8H,1-3,6-7H2,(H,15,16).
What are the key properties of 1-[(6-bromo-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid?
1-[(6-bromo-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid has a molecular weight of 300.15 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 101461853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).