ethyl 3-amino-2-hydroxybenzoate;hydrochloride

C9H12ClNO3 — CID 117046540

IUPACethyl 3-amino-2-hydroxybenzoate;hydrochloride
SMILESCCOC(=O)c1cccc(N)c1O.Cl
InChIInChI=1S/C9H11NO3.ClH/c1-2-13-9(12)6-4-3-5-7(10)8(6)11;/h3-5,11H,2,10H2,1H3;1H
InChIKeyWXYRGIKWEMWWCO-UHFFFAOYSA-N
MW217.65 g/mol
LogP1.57
Rot. Bonds2

About ethyl 3-amino-2-hydroxybenzoate;hydrochloride

ethyl 3-amino-2-hydroxybenzoate;hydrochloride (PubChem CID 117046540) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is ethyl 3-amino-2-hydroxybenzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-amino-2-hydroxybenzoate;hydrochloride
PubChem CID117046540
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Nameethyl 3-amino-2-hydroxybenzoate;hydrochloride
SMILESCCOC(=O)c1cccc(N)c1O.Cl
InChIInChI=1S/C9H11NO3.ClH/c1-2-13-9(12)6-4-3-5-7(10)8(6)11;/h3-5,11H,2,10H2,1H3;1H
InChIKeyWXYRGIKWEMWWCO-UHFFFAOYSA-N
XLogP1.57
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3-ethyl-2-hydroxybenzoate
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ethyl 3-(aminomethyl)-2-hydroxybenzoate
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ethyl 3-amino-2-(pentan-3-ylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-hydroxybenzoate;hydrochloride?
The IUPAC name of ethyl 3-amino-2-hydroxybenzoate;hydrochloride (CID 117046540) is ethyl 3-amino-2-hydroxybenzoate;hydrochloride.
What is the SMILES notation for ethyl 3-amino-2-hydroxybenzoate;hydrochloride?
The canonical SMILES for ethyl 3-amino-2-hydroxybenzoate;hydrochloride is CCOC(=O)c1cccc(N)c1O.Cl.
What is the InChIKey of ethyl 3-amino-2-hydroxybenzoate;hydrochloride?
The InChIKey is WXYRGIKWEMWWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.ClH/c1-2-13-9(12)6-4-3-5-7(10)8(6)11;/h3-5,11H,2,10H2,1H3;1H.
What are the key properties of ethyl 3-amino-2-hydroxybenzoate;hydrochloride?
ethyl 3-amino-2-hydroxybenzoate;hydrochloride has a molecular weight of 217.65 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-hydroxybenzoate;hydrochloride is sourced from PubChem (CID 117046540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).