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

C10H10ClNO2 — CID 174729597

IUPAC5-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde
SMILESCC1(O)NC(C=O)c2ccc(Cl)cc21
InChIInChI=1S/C10H10ClNO2/c1-10(14)8-4-6(11)2-3-7(8)9(5-13)12-10/h2-5,9,12,14H,1H3
InChIKeyFWSNHRFAOUJNDG-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.35
Rot. Bonds1

About 5-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde

5-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde (PubChem CID 174729597) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 5-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde
PubChem CID174729597
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name5-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde
SMILESCC1(O)NC(C=O)c2ccc(Cl)cc21
InChIInChI=1S/C10H10ClNO2/c1-10(14)8-4-6(11)2-3-7(8)9(5-13)12-10/h2-5,9,12,14H,1H3
InChIKeyFWSNHRFAOUJNDG-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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 5-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde (CID 174729597) is 5-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 5-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 5-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde is CC1(O)NC(C=O)c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde?
The InChIKey is FWSNHRFAOUJNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-10(14)8-4-6(11)2-3-7(8)9(5-13)12-10/h2-5,9,12,14H,1H3.
What are the key properties of 5-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde?
5-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 5-chloro-3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174729597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).