2-[[2-chloro-6-(1-chloroethenyl)-5-ethenyl-3-pyridinyl]methyl]isoindole-1,3-dione

C18H12Cl2N2O2 — CID 145483299

IUPAC2-[[2-chloro-6-(1-chloroethenyl)-5-ethenyl-3-pyridinyl]methyl]isoindole-1,3-dione
SMILESC=Cc1cc(CN2C(=O)c3ccccc3C2=O)c(Cl)nc1C(=C)Cl
InChIInChI=1S/C18H12Cl2N2O2/c1-3-11-8-12(16(20)21-15(11)10(2)19)9-22-17(23)13-6-4-5-7-14(13)18(22)24/h3-8H,1-2,9H2
InChIKeyHJNXPGNWHMXNIU-UHFFFAOYSA-N
MW359.21 g/mol
LogP4.38
Rot. Bonds4

About 2-[[2-chloro-6-(1-chloroethenyl)-5-ethenyl-3-pyridinyl]methyl]isoindole-1,3-dione

2-[[2-chloro-6-(1-chloroethenyl)-5-ethenyl-3-pyridinyl]methyl]isoindole-1,3-dione (PubChem CID 145483299) has the molecular formula C18H12Cl2N2O2 and a molecular weight of 359.21 g/mol. Its IUPAC name is 2-[[2-chloro-6-(1-chloroethenyl)-5-ethenyl-3-pyridinyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-chloro-6-(1-chloroethenyl)-5-ethenyl-3-pyridinyl]methyl]isoindole-1,3-dione
PubChem CID145483299
Molecular FormulaC18H12Cl2N2O2
Molecular Weight359.21 g/mol
Exact Mass358.03
IUPAC Name2-[[2-chloro-6-(1-chloroethenyl)-5-ethenyl-3-pyridinyl]methyl]isoindole-1,3-dione
SMILESC=Cc1cc(CN2C(=O)c3ccccc3C2=O)c(Cl)nc1C(=C)Cl
InChIInChI=1S/C18H12Cl2N2O2/c1-3-11-8-12(16(20)21-15(11)10(2)19)9-22-17(23)13-6-4-5-7-14(13)18(22)24/h3-8H,1-2,9H2
InChIKeyHJNXPGNWHMXNIU-UHFFFAOYSA-N
XLogP4.38
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-6-(1-chloroethenyl)-5-ethenyl-3-pyridinyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-chloro-6-(1-chloroethenyl)-5-ethenyl-3-pyridinyl]methyl]isoindole-1,3-dione (CID 145483299) is 2-[[2-chloro-6-(1-chloroethenyl)-5-ethenyl-3-pyridinyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-chloro-6-(1-chloroethenyl)-5-ethenyl-3-pyridinyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-chloro-6-(1-chloroethenyl)-5-ethenyl-3-pyridinyl]methyl]isoindole-1,3-dione is C=Cc1cc(CN2C(=O)c3ccccc3C2=O)c(Cl)nc1C(=C)Cl.
What is the InChIKey of 2-[[2-chloro-6-(1-chloroethenyl)-5-ethenyl-3-pyridinyl]methyl]isoindole-1,3-dione?
The InChIKey is HJNXPGNWHMXNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O2/c1-3-11-8-12(16(20)21-15(11)10(2)19)9-22-17(23)13-6-4-5-7-14(13)18(22)24/h3-8H,1-2,9H2.
What are the key properties of 2-[[2-chloro-6-(1-chloroethenyl)-5-ethenyl-3-pyridinyl]methyl]isoindole-1,3-dione?
2-[[2-chloro-6-(1-chloroethenyl)-5-ethenyl-3-pyridinyl]methyl]isoindole-1,3-dione has a molecular weight of 359.21 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-6-(1-chloroethenyl)-5-ethenyl-3-pyridinyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 145483299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).