2-(2-cyanocyclohexyl)oxy-3-methoxybenzoic acid

C15H17NO4 — CID 117054033

IUPAC2-(2-cyanocyclohexyl)oxy-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1OC1CCCCC1C#N
InChIInChI=1S/C15H17NO4/c1-19-13-8-4-6-11(15(17)18)14(13)20-12-7-3-2-5-10(12)9-16/h4,6,8,10,12H,2-3,5,7H2,1H3,(H,17,18)
InChIKeyFYBPFZICPQNPMY-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.85
Rot. Bonds4

About 2-(2-cyanocyclohexyl)oxy-3-methoxybenzoic acid

2-(2-cyanocyclohexyl)oxy-3-methoxybenzoic acid (PubChem CID 117054033) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-(2-cyanocyclohexyl)oxy-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-(2-cyanocyclohexyl)oxy-3-methoxybenzoic acid
PubChem CID117054033
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-(2-cyanocyclohexyl)oxy-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1OC1CCCCC1C#N
InChIInChI=1S/C15H17NO4/c1-19-13-8-4-6-11(15(17)18)14(13)20-12-7-3-2-5-10(12)9-16/h4,6,8,10,12H,2-3,5,7H2,1H3,(H,17,18)
InChIKeyFYBPFZICPQNPMY-UHFFFAOYSA-N
XLogP2.85
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyanocycloheptyl)oxybenzamide
CID 43292463
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
methyl 2-cyclopentyloxy-3-methoxybenzoate
CID 117054108
2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid
CID 80516276
2-(2-propan-2-ylphenoxy)cyclohexane-1-carbonitrile
CID 43292426
4-(2-cyanocyclopentyl)oxy-3-methoxybenzonitrile
CID 43292183
2-(2-chlorophenoxy)cyclohexane-1-carbonitrile
CID 43292272
3-methoxy-2-(1-methylcyclopentyl)oxybenzoic acid
CID 117054021
2-(2-ethylphenoxy)cyclopentane-1-carbonitrile
CID 43292906
N-(2-cyanocyclopentyl)-2,6-dimethoxybenzamide
CID 62960890
2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005109
2-methoxy-3-(oxan-3-yloxy)benzoic acid
CID 115005205

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanocyclohexyl)oxy-3-methoxybenzoic acid?
The IUPAC name of 2-(2-cyanocyclohexyl)oxy-3-methoxybenzoic acid (CID 117054033) is 2-(2-cyanocyclohexyl)oxy-3-methoxybenzoic acid.
What is the SMILES notation for 2-(2-cyanocyclohexyl)oxy-3-methoxybenzoic acid?
The canonical SMILES for 2-(2-cyanocyclohexyl)oxy-3-methoxybenzoic acid is COc1cccc(C(=O)O)c1OC1CCCCC1C#N.
What is the InChIKey of 2-(2-cyanocyclohexyl)oxy-3-methoxybenzoic acid?
The InChIKey is FYBPFZICPQNPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-13-8-4-6-11(15(17)18)14(13)20-12-7-3-2-5-10(12)9-16/h4,6,8,10,12H,2-3,5,7H2,1H3,(H,17,18).
What are the key properties of 2-(2-cyanocyclohexyl)oxy-3-methoxybenzoic acid?
2-(2-cyanocyclohexyl)oxy-3-methoxybenzoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanocyclohexyl)oxy-3-methoxybenzoic acid is sourced from PubChem (CID 117054033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).