2-[(3S)-morpholin-3-yl]benzene-1,3,5-triol;hydrochloride

C10H14ClNO4 — CID 171193502

IUPAC2-[(3S)-morpholin-3-yl]benzene-1,3,5-triol;hydrochloride
SMILESCl.Oc1cc(O)c([C@H]2COCCN2)c(O)c1
InChIInChI=1S/C10H13NO4.ClH/c12-6-3-8(13)10(9(14)4-6)7-5-15-2-1-11-7;/h3-4,7,11-14H,1-2,5H2;1H/t7-;/m1./s1
InChIKeyTZTVRTBGZXBLPY-OGFXRTJISA-N
MW247.68 g/mol
LogP0.89
Rot. Bonds1

About 2-[(3S)-morpholin-3-yl]benzene-1,3,5-triol;hydrochloride

2-[(3S)-morpholin-3-yl]benzene-1,3,5-triol;hydrochloride (PubChem CID 171193502) has the molecular formula C10H14ClNO4 and a molecular weight of 247.68 g/mol. Its IUPAC name is 2-[(3S)-morpholin-3-yl]benzene-1,3,5-triol;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-morpholin-3-yl]benzene-1,3,5-triol;hydrochloride
PubChem CID171193502
Molecular FormulaC10H14ClNO4
Molecular Weight247.68 g/mol
Exact Mass247.06
IUPAC Name2-[(3S)-morpholin-3-yl]benzene-1,3,5-triol;hydrochloride
SMILESCl.Oc1cc(O)c([C@H]2COCCN2)c(O)c1
InChIInChI=1S/C10H13NO4.ClH/c12-6-3-8(13)10(9(14)4-6)7-5-15-2-1-11-7;/h3-4,7,11-14H,1-2,5H2;1H/t7-;/m1./s1
InChIKeyTZTVRTBGZXBLPY-OGFXRTJISA-N
XLogP0.89
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-morpholin-3-yl]benzene-1,3,5-triol;hydrochloride?
The IUPAC name of 2-[(3S)-morpholin-3-yl]benzene-1,3,5-triol;hydrochloride (CID 171193502) is 2-[(3S)-morpholin-3-yl]benzene-1,3,5-triol;hydrochloride.
What is the SMILES notation for 2-[(3S)-morpholin-3-yl]benzene-1,3,5-triol;hydrochloride?
The canonical SMILES for 2-[(3S)-morpholin-3-yl]benzene-1,3,5-triol;hydrochloride is Cl.Oc1cc(O)c([C@H]2COCCN2)c(O)c1.
What is the InChIKey of 2-[(3S)-morpholin-3-yl]benzene-1,3,5-triol;hydrochloride?
The InChIKey is TZTVRTBGZXBLPY-OGFXRTJISA-N. The full InChI is InChI=1S/C10H13NO4.ClH/c12-6-3-8(13)10(9(14)4-6)7-5-15-2-1-11-7;/h3-4,7,11-14H,1-2,5H2;1H/t7-;/m1./s1.
What are the key properties of 2-[(3S)-morpholin-3-yl]benzene-1,3,5-triol;hydrochloride?
2-[(3S)-morpholin-3-yl]benzene-1,3,5-triol;hydrochloride has a molecular weight of 247.68 g/mol, XLogP of 0.89, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-morpholin-3-yl]benzene-1,3,5-triol;hydrochloride is sourced from PubChem (CID 171193502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).