3-[(1S)-1-amino-1-hydroxyethyl]-6-chloro-2-hydroxybenzaldehyde

C9H10ClNO3 — CID 131151292

IUPAC3-[(1S)-1-amino-1-hydroxyethyl]-6-chloro-2-hydroxybenzaldehyde
SMILESC[C@](N)(O)c1ccc(Cl)c(C=O)c1O
InChIInChI=1S/C9H10ClNO3/c1-9(11,14)6-2-3-7(10)5(4-12)8(6)13/h2-4,13-14H,11H2,1H3/t9-/m0/s1
InChIKeyZLPPLGCOLPKKLI-VIFPVBQESA-N
MW215.64 g/mol
LogP0.98
Rot. Bonds2

About 3-[(1S)-1-amino-1-hydroxyethyl]-6-chloro-2-hydroxybenzaldehyde

3-[(1S)-1-amino-1-hydroxyethyl]-6-chloro-2-hydroxybenzaldehyde (PubChem CID 131151292) has the molecular formula C9H10ClNO3 and a molecular weight of 215.64 g/mol. Its IUPAC name is 3-[(1S)-1-amino-1-hydroxyethyl]-6-chloro-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-[(1S)-1-amino-1-hydroxyethyl]-6-chloro-2-hydroxybenzaldehyde
PubChem CID131151292
Molecular FormulaC9H10ClNO3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC Name3-[(1S)-1-amino-1-hydroxyethyl]-6-chloro-2-hydroxybenzaldehyde
SMILESC[C@](N)(O)c1ccc(Cl)c(C=O)c1O
InChIInChI=1S/C9H10ClNO3/c1-9(11,14)6-2-3-7(10)5(4-12)8(6)13/h2-4,13-14H,11H2,1H3/t9-/m0/s1
InChIKeyZLPPLGCOLPKKLI-VIFPVBQESA-N
XLogP0.98
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 50.98
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-1-hydroxyethyl]-6-chloro-2-hydroxybenzaldehyde?
The IUPAC name of 3-[(1S)-1-amino-1-hydroxyethyl]-6-chloro-2-hydroxybenzaldehyde (CID 131151292) is 3-[(1S)-1-amino-1-hydroxyethyl]-6-chloro-2-hydroxybenzaldehyde.
What is the SMILES notation for 3-[(1S)-1-amino-1-hydroxyethyl]-6-chloro-2-hydroxybenzaldehyde?
The canonical SMILES for 3-[(1S)-1-amino-1-hydroxyethyl]-6-chloro-2-hydroxybenzaldehyde is C[C@](N)(O)c1ccc(Cl)c(C=O)c1O.
What is the InChIKey of 3-[(1S)-1-amino-1-hydroxyethyl]-6-chloro-2-hydroxybenzaldehyde?
The InChIKey is ZLPPLGCOLPKKLI-VIFPVBQESA-N. The full InChI is InChI=1S/C9H10ClNO3/c1-9(11,14)6-2-3-7(10)5(4-12)8(6)13/h2-4,13-14H,11H2,1H3/t9-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-1-hydroxyethyl]-6-chloro-2-hydroxybenzaldehyde?
3-[(1S)-1-amino-1-hydroxyethyl]-6-chloro-2-hydroxybenzaldehyde has a molecular weight of 215.64 g/mol, XLogP of 0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-1-hydroxyethyl]-6-chloro-2-hydroxybenzaldehyde is sourced from PubChem (CID 131151292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).