7-chloro-3-oxo-1,2-dihydroisoindole-5-carbaldehyde

C9H6ClNO2 — CID 172589120

IUPAC7-chloro-3-oxo-1,2-dihydroisoindole-5-carbaldehyde
SMILESO=Cc1cc(Cl)c2c(c1)C(=O)NC2
InChIInChI=1S/C9H6ClNO2/c10-8-2-5(4-12)1-6-7(8)3-11-9(6)13/h1-2,4H,3H2,(H,11,13)
InChIKeyJDLAYUMEYGWYCS-UHFFFAOYSA-N
MW195.61 g/mol
LogP1.40
Rot. Bonds1

About 7-chloro-3-oxo-1,2-dihydroisoindole-5-carbaldehyde

7-chloro-3-oxo-1,2-dihydroisoindole-5-carbaldehyde (PubChem CID 172589120) has the molecular formula C9H6ClNO2 and a molecular weight of 195.61 g/mol. Its IUPAC name is 7-chloro-3-oxo-1,2-dihydroisoindole-5-carbaldehyde.

Molecular Properties

Compound Name7-chloro-3-oxo-1,2-dihydroisoindole-5-carbaldehyde
PubChem CID172589120
Molecular FormulaC9H6ClNO2
Molecular Weight195.61 g/mol
Exact Mass195.01
IUPAC Name7-chloro-3-oxo-1,2-dihydroisoindole-5-carbaldehyde
SMILESO=Cc1cc(Cl)c2c(c1)C(=O)NC2
InChIInChI=1S/C9H6ClNO2/c10-8-2-5(4-12)1-6-7(8)3-11-9(6)13/h1-2,4H,3H2,(H,11,13)
InChIKeyJDLAYUMEYGWYCS-UHFFFAOYSA-N
XLogP1.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-oxo-1,2-dihydroisoindole-5-carbaldehyde?
The IUPAC name of 7-chloro-3-oxo-1,2-dihydroisoindole-5-carbaldehyde (CID 172589120) is 7-chloro-3-oxo-1,2-dihydroisoindole-5-carbaldehyde.
What is the SMILES notation for 7-chloro-3-oxo-1,2-dihydroisoindole-5-carbaldehyde?
The canonical SMILES for 7-chloro-3-oxo-1,2-dihydroisoindole-5-carbaldehyde is O=Cc1cc(Cl)c2c(c1)C(=O)NC2.
What is the InChIKey of 7-chloro-3-oxo-1,2-dihydroisoindole-5-carbaldehyde?
The InChIKey is JDLAYUMEYGWYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2/c10-8-2-5(4-12)1-6-7(8)3-11-9(6)13/h1-2,4H,3H2,(H,11,13).
What are the key properties of 7-chloro-3-oxo-1,2-dihydroisoindole-5-carbaldehyde?
7-chloro-3-oxo-1,2-dihydroisoindole-5-carbaldehyde has a molecular weight of 195.61 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-oxo-1,2-dihydroisoindole-5-carbaldehyde is sourced from PubChem (CID 172589120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).