5-amino-3-chloro-2-(oxetan-3-yloxy)benzoic acid

C10H10ClNO4 — CID 107198210

IUPAC5-amino-3-chloro-2-(oxetan-3-yloxy)benzoic acid
SMILESNc1cc(Cl)c(OC2COC2)c(C(=O)O)c1
InChIInChI=1S/C10H10ClNO4/c11-8-2-5(12)1-7(10(13)14)9(8)16-6-3-15-4-6/h1-2,6H,3-4,12H2,(H,13,14)
InChIKeyBVMCKYVJBUCJCX-UHFFFAOYSA-N
MW243.65 g/mol
LogP1.40
Rot. Bonds3

About 5-amino-3-chloro-2-(oxetan-3-yloxy)benzoic acid

5-amino-3-chloro-2-(oxetan-3-yloxy)benzoic acid (PubChem CID 107198210) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(oxetan-3-yloxy)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(oxetan-3-yloxy)benzoic acid
PubChem CID107198210
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name5-amino-3-chloro-2-(oxetan-3-yloxy)benzoic acid
SMILESNc1cc(Cl)c(OC2COC2)c(C(=O)O)c1
InChIInChI=1S/C10H10ClNO4/c11-8-2-5(12)1-7(10(13)14)9(8)16-6-3-15-4-6/h1-2,6H,3-4,12H2,(H,13,14)
InChIKeyBVMCKYVJBUCJCX-UHFFFAOYSA-N
XLogP1.40
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-(2-cyclopropylethoxy)benzoic acid
CID 106203432
5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid
CID 107197581
ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate
CID 107197699
5-amino-3-chloro-2-[(5-chloro-3-pyridinyl)oxy]benzoic acid
CID 107197944
5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid
CID 107197281
5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid
CID 107197838
3-amino-2-(oxetan-3-yloxy)pyridine-4-carboxylic acid
CID 102607093
5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid
CID 107195861
5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid
CID 107197883
5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid
CID 107197867
5-amino-3-chloro-2-(oxetan-3-ylsulfanyl)benzamide
CID 107198794
5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid
CID 107197879

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(oxetan-3-yloxy)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(oxetan-3-yloxy)benzoic acid (CID 107198210) is 5-amino-3-chloro-2-(oxetan-3-yloxy)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(oxetan-3-yloxy)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(oxetan-3-yloxy)benzoic acid is Nc1cc(Cl)c(OC2COC2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-3-chloro-2-(oxetan-3-yloxy)benzoic acid?
The InChIKey is BVMCKYVJBUCJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c11-8-2-5(12)1-7(10(13)14)9(8)16-6-3-15-4-6/h1-2,6H,3-4,12H2,(H,13,14).
What are the key properties of 5-amino-3-chloro-2-(oxetan-3-yloxy)benzoic acid?
5-amino-3-chloro-2-(oxetan-3-yloxy)benzoic acid has a molecular weight of 243.65 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(oxetan-3-yloxy)benzoic acid is sourced from PubChem (CID 107198210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).