5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid

C13H17NO4 — CID 117096010

IUPAC5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid
SMILESNc1ccc(OC2CCCC(O)C2)c(C(=O)O)c1
InChIInChI=1S/C13H17NO4/c14-8-4-5-12(11(6-8)13(16)17)18-10-3-1-2-9(15)7-10/h4-6,9-10,15H,1-3,7,14H2,(H,16,17)
InChIKeyFMUFSPHMQJIGGI-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.65
Rot. Bonds3

About 5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid

5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid (PubChem CID 117096010) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid.

Molecular Properties

Compound Name5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid
PubChem CID117096010
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid
SMILESNc1ccc(OC2CCCC(O)C2)c(C(=O)O)c1
InChIInChI=1S/C13H17NO4/c14-8-4-5-12(11(6-8)13(16)17)18-10-3-1-2-9(15)7-10/h4-6,9-10,15H,1-3,7,14H2,(H,16,17)
InChIKeyFMUFSPHMQJIGGI-UHFFFAOYSA-N
XLogP1.65
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(4-oxocyclohexyl)oxybenzoic acid
CID 117096019
5-amino-2-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114341713
5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid
CID 117096026
5-amino-2-(thietan-3-yloxy)benzoic acid
CID 84689823
5-amino-2-cyclohexyloxybenzamide
CID 55125066
1-[5-amino-2-(3-methylcyclohexyl)oxyphenyl]ethanone
CID 116541096
5-amino-2-(3-methylsulfonylcyclohexyl)oxybenzamide
CID 106956107
2-cyclopentyloxy-5-iodobenzoic acid
CID 82995934
5-chloro-2-cyclohexyloxybenzoic acid
CID 43141867
5-amino-2-(2-cyanocyclohexyl)oxybenzoic acid
CID 117096013
5-amino-2-(cyclopropylmethoxy)benzoic acid
CID 43560606
3-phenoxycyclohexan-1-ol
CID 79617811

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid?
The IUPAC name of 5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid (CID 117096010) is 5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid.
What is the SMILES notation for 5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid?
The canonical SMILES for 5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid is Nc1ccc(OC2CCCC(O)C2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid?
The InChIKey is FMUFSPHMQJIGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c14-8-4-5-12(11(6-8)13(16)17)18-10-3-1-2-9(15)7-10/h4-6,9-10,15H,1-3,7,14H2,(H,16,17).
What are the key properties of 5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid?
5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid is sourced from PubChem (CID 117096010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).