2-[(4-chloropyrrolo[1,2-a][1,3,5]triazin-2-yl)methyl]isoindole-1,3-dione

C15H9ClN4O2 — CID 87508842

IUPAC2-[(4-chloropyrrolo[1,2-a][1,3,5]triazin-2-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc(Cl)n2cccc2n1
InChIInChI=1S/C15H9ClN4O2/c16-15-18-11(17-12-6-3-7-19(12)15)8-20-13(21)9-4-1-2-5-10(9)14(20)22/h1-7H,8H2
InChIKeyHDVPBJMPAGZJPB-UHFFFAOYSA-N
MW312.72 g/mol
LogP2.18
Rot. Bonds2

About 2-[(4-chloropyrrolo[1,2-a][1,3,5]triazin-2-yl)methyl]isoindole-1,3-dione

2-[(4-chloropyrrolo[1,2-a][1,3,5]triazin-2-yl)methyl]isoindole-1,3-dione (PubChem CID 87508842) has the molecular formula C15H9ClN4O2 and a molecular weight of 312.72 g/mol. Its IUPAC name is 2-[(4-chloropyrrolo[1,2-a][1,3,5]triazin-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-chloropyrrolo[1,2-a][1,3,5]triazin-2-yl)methyl]isoindole-1,3-dione
PubChem CID87508842
Molecular FormulaC15H9ClN4O2
Molecular Weight312.72 g/mol
Exact Mass312.04
IUPAC Name2-[(4-chloropyrrolo[1,2-a][1,3,5]triazin-2-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc(Cl)n2cccc2n1
InChIInChI=1S/C15H9ClN4O2/c16-15-18-11(17-12-6-3-7-19(12)15)8-20-13(21)9-4-1-2-5-10(9)14(20)22/h1-7H,8H2
InChIKeyHDVPBJMPAGZJPB-UHFFFAOYSA-N
XLogP2.18
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4-chloropyrrolo[1,2-a][1,3,5]triazin-2-yl)methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[1,2-a]pyridine-3-carbaldehyde
CID 86645252
2-[(6-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]isoindole-1,3-dione
CID 165134144
2-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]isoindole-1,3-dione
CID 131122854
2-[(2,4-dichloropyrimidin-5-yl)methyl]isoindole-1,3-dione
CID 118626942
2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione
CID 118195079
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione
CID 103054453
2-[[4-[4-(indol-1-ylmethyl)phenyl]phenyl]methyl]isoindole-1,3-dione
CID 139959456
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]isoindole-1,3-dione
CID 7662914
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
2-[[3-(indol-1-ylmethyl)quinoxalin-2-yl]methyl]isoindole-1,3-dione
CID 139959370
[4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-2-pyridinyl] carbamate
CID 175184311

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloropyrrolo[1,2-a][1,3,5]triazin-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-chloropyrrolo[1,2-a][1,3,5]triazin-2-yl)methyl]isoindole-1,3-dione (CID 87508842) is 2-[(4-chloropyrrolo[1,2-a][1,3,5]triazin-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-chloropyrrolo[1,2-a][1,3,5]triazin-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-chloropyrrolo[1,2-a][1,3,5]triazin-2-yl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1nc(Cl)n2cccc2n1.
What is the InChIKey of 2-[(4-chloropyrrolo[1,2-a][1,3,5]triazin-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is HDVPBJMPAGZJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O2/c16-15-18-11(17-12-6-3-7-19(12)15)8-20-13(21)9-4-1-2-5-10(9)14(20)22/h1-7H,8H2.
What are the key properties of 2-[(4-chloropyrrolo[1,2-a][1,3,5]triazin-2-yl)methyl]isoindole-1,3-dione?
2-[(4-chloropyrrolo[1,2-a][1,3,5]triazin-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 312.72 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloropyrrolo[1,2-a][1,3,5]triazin-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 87508842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).