5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid

C10H12ClNO4 — CID 107197581

IUPAC5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid
SMILESNc1cc(Cl)c(OCCCO)c(C(=O)O)c1
InChIInChI=1S/C10H12ClNO4/c11-8-5-6(12)4-7(10(14)15)9(8)16-3-1-2-13/h4-5,13H,1-3,12H2,(H,14,15)
InChIKeyOMHOUSAGIDSZML-UHFFFAOYSA-N
MW245.66 g/mol
LogP1.38
Rot. Bonds5

About 5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid

5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid (PubChem CID 107197581) has the molecular formula C10H12ClNO4 and a molecular weight of 245.66 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid
PubChem CID107197581
Molecular FormulaC10H12ClNO4
Molecular Weight245.66 g/mol
Exact Mass245.05
IUPAC Name5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid
SMILESNc1cc(Cl)c(OCCCO)c(C(=O)O)c1
InChIInChI=1S/C10H12ClNO4/c11-8-5-6(12)4-7(10(14)15)9(8)16-3-1-2-13/h4-5,13H,1-3,12H2,(H,14,15)
InChIKeyOMHOUSAGIDSZML-UHFFFAOYSA-N
XLogP1.38
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-(2-cyclopropylethoxy)benzoic acid
CID 106203432
methyl 5-amino-3-chloro-2-pentoxybenzoate
CID 107197652
3,5-dichloro-2-(3-fluoropropoxy)benzoic acid
CID 81106842
5-amino-3-chloro-2-[2-(2-methoxyethoxy)ethoxy]benzamide
CID 107198154
3-(4-amino-2,6-dichlorophenoxy)propanamide
CID 43169605
3,5-dichloro-2-(2-methoxyethoxy)benzoic acid
CID 43516035
5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid
CID 107197281
5-amino-3-chloro-2-(oxetan-3-yloxy)benzoic acid
CID 107198210
5-amino-3-chloro-2-(3-ethoxyphenoxy)benzoic acid
CID 107197815
methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate
CID 107197296
methyl 5-amino-3-chloro-2-(2-piperidin-1-ylethoxy)benzoate
CID 107197723
5-amino-3-chloro-2-[(5-chloro-3-pyridinyl)oxy]benzoic acid
CID 107197944

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid (CID 107197581) is 5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid is Nc1cc(Cl)c(OCCCO)c(C(=O)O)c1.
What is the InChIKey of 5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid?
The InChIKey is OMHOUSAGIDSZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4/c11-8-5-6(12)4-7(10(14)15)9(8)16-3-1-2-13/h4-5,13H,1-3,12H2,(H,14,15).
What are the key properties of 5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid?
5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid has a molecular weight of 245.66 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid is sourced from PubChem (CID 107197581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).