3-hydroxybutyl 5-amino-2,3-dichlorobenzoate

C11H13Cl2NO3 — CID 107199119

IUPAC3-hydroxybutyl 5-amino-2,3-dichlorobenzoate
SMILESCC(O)CCOC(=O)c1cc(N)cc(Cl)c1Cl
InChIInChI=1S/C11H13Cl2NO3/c1-6(15)2-3-17-11(16)8-4-7(14)5-9(12)10(8)13/h4-6,15H,2-3,14H2,1H3
InChIKeyGARSJJMBESMIQC-UHFFFAOYSA-N
MW278.13 g/mol
LogP2.50
Rot. Bonds4

About 3-hydroxybutyl 5-amino-2,3-dichlorobenzoate

3-hydroxybutyl 5-amino-2,3-dichlorobenzoate (PubChem CID 107199119) has the molecular formula C11H13Cl2NO3 and a molecular weight of 278.13 g/mol. Its IUPAC name is 3-hydroxybutyl 5-amino-2,3-dichlorobenzoate.

Molecular Properties

Compound Name3-hydroxybutyl 5-amino-2,3-dichlorobenzoate
PubChem CID107199119
Molecular FormulaC11H13Cl2NO3
Molecular Weight278.13 g/mol
Exact Mass277.03
IUPAC Name3-hydroxybutyl 5-amino-2,3-dichlorobenzoate
SMILESCC(O)CCOC(=O)c1cc(N)cc(Cl)c1Cl
InChIInChI=1S/C11H13Cl2NO3/c1-6(15)2-3-17-11(16)8-4-7(14)5-9(12)10(8)13/h4-6,15H,2-3,14H2,1H3
InChIKeyGARSJJMBESMIQC-UHFFFAOYSA-N
XLogP2.50
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 52.50
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

4-methylpentan-2-yl 5-amino-2,3-dichlorobenzoate
CID 107198902
2-ethylbutyl 5-amino-2,3-dichlorobenzoate
CID 107199210
5-amino-2,3-dichloro-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211060
5-amino-2,3-dichloro-N-(3-hydroxybutyl)-N-methylbenzamide
CID 107185944
[3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate
CID 107199189
5-amino-2,3-dichloro-N-(2-hydroxy-3-methylbutyl)benzamide
CID 107185931
3-hydroxybutyl 2-amino-4,5-difluorobenzoate
CID 113399069
2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate
CID 103720457
3-hydroxybutyl 4-amino-2,5-difluorobenzoate
CID 113442940
4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate
CID 65373540
5-amino-2,3-dichloro-N-(4-hydroxy-1-methoxybutan-2-yl)benzamide
CID 106151930
3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate
CID 141304125

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutyl 5-amino-2,3-dichlorobenzoate?
The IUPAC name of 3-hydroxybutyl 5-amino-2,3-dichlorobenzoate (CID 107199119) is 3-hydroxybutyl 5-amino-2,3-dichlorobenzoate.
What is the SMILES notation for 3-hydroxybutyl 5-amino-2,3-dichlorobenzoate?
The canonical SMILES for 3-hydroxybutyl 5-amino-2,3-dichlorobenzoate is CC(O)CCOC(=O)c1cc(N)cc(Cl)c1Cl.
What is the InChIKey of 3-hydroxybutyl 5-amino-2,3-dichlorobenzoate?
The InChIKey is GARSJJMBESMIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO3/c1-6(15)2-3-17-11(16)8-4-7(14)5-9(12)10(8)13/h4-6,15H,2-3,14H2,1H3.
What are the key properties of 3-hydroxybutyl 5-amino-2,3-dichlorobenzoate?
3-hydroxybutyl 5-amino-2,3-dichlorobenzoate has a molecular weight of 278.13 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutyl 5-amino-2,3-dichlorobenzoate is sourced from PubChem (CID 107199119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).