4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride

C10H12ClNO3 — CID 171197417

IUPAC4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride
SMILESCl.O=Cc1ccc(O)c([C@@]2(O)CCN2)c1
InChIInChI=1S/C10H11NO3.ClH/c12-6-7-1-2-9(13)8(5-7)10(14)3-4-11-10;/h1-2,5-6,11,13-14H,3-4H2;1H/t10-;/m0./s1
InChIKeyMERSMKURUAWUGU-PPHPATTJSA-N
MW229.66 g/mol
LogP0.76
Rot. Bonds2

About 4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride

4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride (PubChem CID 171197417) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride.

Molecular Properties

Compound Name4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride
PubChem CID171197417
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride
SMILESCl.O=Cc1ccc(O)c([C@@]2(O)CCN2)c1
InChIInChI=1S/C10H11NO3.ClH/c12-6-7-1-2-9(13)8(5-7)10(14)3-4-11-10;/h1-2,5-6,11,13-14H,3-4H2;1H/t10-;/m0./s1
InChIKeyMERSMKURUAWUGU-PPHPATTJSA-N
XLogP0.76
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-formyl-2-hydroxyphenyl)-3-hydroxybenzaldehyde
CID 176967469
4-[(3R)-3-hydroxymorpholin-3-yl]benzaldehyde;hydrochloride
CID 171192988
4-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)benzaldehyde
CID 166087383
3-hydroxy-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde
CID 86587842
1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6-carbaldehyde
CID 154180598
diaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde
CID 174188033
4-(1-hydroxycyclobutyl)benzaldehyde
CID 156800908
4-[[(2R)-2-methylazetidin-2-yl]amino]benzaldehyde;hydrochloride
CID 171196824
5,5-difluoro-7,8-dihydro-6H-naphthalene-2-carbaldehyde
CID 84720700
9,9'-spirobi[fluorene]-2,2',7,7'-tetracarbaldehyde
CID 14334392
benzaldehyde;3,4-dihydroxybenzaldehyde
CID 160880582
4-hydroxy-3-(piperazine-1-carbonyl)benzaldehyde
CID 118198765

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride?
The IUPAC name of 4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride (CID 171197417) is 4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride.
What is the SMILES notation for 4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride?
The canonical SMILES for 4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride is Cl.O=Cc1ccc(O)c([C@@]2(O)CCN2)c1.
What is the InChIKey of 4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride?
The InChIKey is MERSMKURUAWUGU-PPHPATTJSA-N. The full InChI is InChI=1S/C10H11NO3.ClH/c12-6-7-1-2-9(13)8(5-7)10(14)3-4-11-10;/h1-2,5-6,11,13-14H,3-4H2;1H/t10-;/m0./s1.
What are the key properties of 4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride?
4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride has a molecular weight of 229.66 g/mol, XLogP of 0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride is sourced from PubChem (CID 171197417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).