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

C13H16ClNO2 — CID 174983361

IUPAC3-butyl-6-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde
SMILESCCCCC1(O)NC(C=O)c2cc(Cl)ccc21
InChIInChI=1S/C13H16ClNO2/c1-2-3-6-13(17)11-5-4-9(14)7-10(11)12(8-16)15-13/h4-5,7-8,12,15,17H,2-3,6H2,1H3
InChIKeyXFPGHLFIQHFZAL-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.52
Rot. Bonds4

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

3-butyl-6-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde (PubChem CID 174983361) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-butyl-6-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name3-butyl-6-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde
PubChem CID174983361
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-butyl-6-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde
SMILESCCCCC1(O)NC(C=O)c2cc(Cl)ccc21
InChIInChI=1S/C13H16ClNO2/c1-2-3-6-13(17)11-5-4-9(14)7-10(11)12(8-16)15-13/h4-5,7-8,12,15,17H,2-3,6H2,1H3
InChIKeyXFPGHLFIQHFZAL-UHFFFAOYSA-N
XLogP2.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.52
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 3-butyl-6-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 3-butyl-6-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde (CID 174983361) is 3-butyl-6-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 3-butyl-6-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 3-butyl-6-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde is CCCCC1(O)NC(C=O)c2cc(Cl)ccc21.
What is the InChIKey of 3-butyl-6-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde?
The InChIKey is XFPGHLFIQHFZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-3-6-13(17)11-5-4-9(14)7-10(11)12(8-16)15-13/h4-5,7-8,12,15,17H,2-3,6H2,1H3.
What are the key properties of 3-butyl-6-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde?
3-butyl-6-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde has a molecular weight of 253.73 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174983361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).