6-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde

C10H10ClNO2 — CID 174729862

IUPAC6-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde
SMILESCC1(O)NC(C=O)c2cc(Cl)ccc21
InChIInChI=1S/C10H10ClNO2/c1-10(14)8-3-2-6(11)4-7(8)9(5-13)12-10/h2-5,9,12,14H,1H3
InChIKeyZIHDBICHVJGVBX-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.35
Rot. Bonds1

About 6-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde

6-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde (PubChem CID 174729862) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 6-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name6-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde
PubChem CID174729862
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name6-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde
SMILESCC1(O)NC(C=O)c2cc(Cl)ccc21
InChIInChI=1S/C10H10ClNO2/c1-10(14)8-3-2-6(11)4-7(8)9(5-13)12-10/h2-5,9,12,14H,1H3
InChIKeyZIHDBICHVJGVBX-UHFFFAOYSA-N
XLogP1.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-ethyl-2,3-dihydro-1H-isoindol-1-ol
CID 123490736
6-Chloro-1-ethyl-2,3-dihydroisoindol-1-ol
CID 151619405
5-Chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde
CID 174729597
3-Benzyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde
CID 174729837
3-Benzyl-6-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde
CID 174729861
3-(3-Chlorophenyl)-4-hydroxy-1,2-dihydroisoquinoline-1-carbaldehyde
CID 174762924
3-Hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde
CID 174764252
3-hydroxy-2,3-dihydro-1H-isoindole-1-carbaldehyde
CID 174795835
3-Butyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde
CID 174983336
3-Butyl-6-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde
CID 174983361
3-Hydroxy-3-phenyl-1,2-dihydroisoindole-1-carbaldehyde
CID 175070076

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 6-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde (CID 174729862) is 6-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 6-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 6-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde is CC1(O)NC(C=O)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde?
The InChIKey is ZIHDBICHVJGVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-10(14)8-3-2-6(11)4-7(8)9(5-13)12-10/h2-5,9,12,14H,1H3.
What are the key properties of 6-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde?
6-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde has a molecular weight of 211.65 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174729862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).