2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-N-ethoxyanilino]acetaldehyde

C18H19ClN2O4 — CID 88652666

IUPAC2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-N-ethoxyanilino]acetaldehyde
SMILESCCON(CC=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C18H19ClN2O4/c1-2-25-20(9-10-22)16-11-12(7-8-15(16)19)21-17(23)13-5-3-4-6-14(13)18(21)24/h7-8,10-11H,2-6,9H2,1H3
InChIKeyOPTNBCJCUWPDLI-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.04
Rot. Bonds6

About 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-N-ethoxyanilino]acetaldehyde

2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-N-ethoxyanilino]acetaldehyde (PubChem CID 88652666) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-N-ethoxyanilino]acetaldehyde.

Molecular Properties

Compound Name2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-N-ethoxyanilino]acetaldehyde
PubChem CID88652666
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-N-ethoxyanilino]acetaldehyde
SMILESCCON(CC=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C18H19ClN2O4/c1-2-25-20(9-10-22)16-11-12(7-8-15(16)19)21-17(23)13-5-3-4-6-14(13)18(21)24/h7-8,10-11H,2-6,9H2,1H3
InChIKeyOPTNBCJCUWPDLI-UHFFFAOYSA-N
XLogP3.04
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-N-ethoxyanilino]acetaldehyde?
The IUPAC name of 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-N-ethoxyanilino]acetaldehyde (CID 88652666) is 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-N-ethoxyanilino]acetaldehyde.
What is the SMILES notation for 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-N-ethoxyanilino]acetaldehyde?
The canonical SMILES for 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-N-ethoxyanilino]acetaldehyde is CCON(CC=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.
What is the InChIKey of 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-N-ethoxyanilino]acetaldehyde?
The InChIKey is OPTNBCJCUWPDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-2-25-20(9-10-22)16-11-12(7-8-15(16)19)21-17(23)13-5-3-4-6-14(13)18(21)24/h7-8,10-11H,2-6,9H2,1H3.
What are the key properties of 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-N-ethoxyanilino]acetaldehyde?
2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-N-ethoxyanilino]acetaldehyde has a molecular weight of 362.81 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-N-ethoxyanilino]acetaldehyde is sourced from PubChem (CID 88652666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).