2-acetyl-6-chloroisoindole-4-carbaldehyde

C11H8ClNO2 — CID 175819837

IUPAC2-acetyl-6-chloroisoindole-4-carbaldehyde
SMILESCC(=O)n1cc2cc(Cl)cc(C=O)c2c1
InChIInChI=1S/C11H8ClNO2/c1-7(15)13-4-8-2-10(12)3-9(6-14)11(8)5-13/h2-6H,1H3
InChIKeyAZPQDXZYBUGGQI-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.77
Rot. Bonds1

About 2-acetyl-6-chloroisoindole-4-carbaldehyde

2-acetyl-6-chloroisoindole-4-carbaldehyde (PubChem CID 175819837) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is 2-acetyl-6-chloroisoindole-4-carbaldehyde.

Molecular Properties

Compound Name2-acetyl-6-chloroisoindole-4-carbaldehyde
PubChem CID175819837
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name2-acetyl-6-chloroisoindole-4-carbaldehyde
SMILESCC(=O)n1cc2cc(Cl)cc(C=O)c2c1
InChIInChI=1S/C11H8ClNO2/c1-7(15)13-4-8-2-10(12)3-9(6-14)11(8)5-13/h2-6H,1H3
InChIKeyAZPQDXZYBUGGQI-UHFFFAOYSA-N
XLogP2.77
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Acetyl-5-chloro-1H-indole-3-carbaldehyde
CID 53415797
1-acetyl-8-chloro-3,4-dihydrobenz[cd]-indol-5(1H)-one
CID 20303924
2-[(4-chloro-2-methylphenyl)methyl]-7-methyl-5-pyridin-3-yl-3H-isoindol-1-one
CID 57949498
4-[7-chloro-2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde
CID 57949556
7-chloro-1-isopropyl-1H-indole-4-carbaldehyde
CID 77230861
5-chloro-1-cyclopropyl-7-methyl-1H-indole-3-carbaldehyde
CID 77230865
5-chloro-1-isopropyl-7-methyl-1H-indole-3-carbaldehyde
CID 77230867
7-chloro-1-isopropyl-4-methyl-1H-indole-3-carbaldehyde
CID 77230868
5-Chloro-1-(2-methoxyethyl)-7-methylindole-3-carbaldehyde
CID 88054205
4-[7-chloro-2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde
CID 88914951
2-[[6-Chloro-5-(3-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione
CID 134227790
2-[[6-Chloro-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione
CID 134227927

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-chloroisoindole-4-carbaldehyde?
The IUPAC name of 2-acetyl-6-chloroisoindole-4-carbaldehyde (CID 175819837) is 2-acetyl-6-chloroisoindole-4-carbaldehyde.
What is the SMILES notation for 2-acetyl-6-chloroisoindole-4-carbaldehyde?
The canonical SMILES for 2-acetyl-6-chloroisoindole-4-carbaldehyde is CC(=O)n1cc2cc(Cl)cc(C=O)c2c1.
What is the InChIKey of 2-acetyl-6-chloroisoindole-4-carbaldehyde?
The InChIKey is AZPQDXZYBUGGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c1-7(15)13-4-8-2-10(12)3-9(6-14)11(8)5-13/h2-6H,1H3.
What are the key properties of 2-acetyl-6-chloroisoindole-4-carbaldehyde?
2-acetyl-6-chloroisoindole-4-carbaldehyde has a molecular weight of 221.64 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-chloroisoindole-4-carbaldehyde is sourced from PubChem (CID 175819837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).