2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione

C19H15N5O3 — CID 8520064

IUPAC2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione
SMILESO=C(Cn1nnc(CCN2C(=O)c3ccccc3C2=O)n1)c1ccccc1
InChIInChI=1S/C19H15N5O3/c25-16(13-6-2-1-3-7-13)12-24-21-17(20-22-24)10-11-23-18(26)14-8-4-5-9-15(14)19(23)27/h1-9H,10-12H2
InChIKeyKKVMHORUBJFSPM-UHFFFAOYSA-N
MW361.36 g/mol
LogP1.39
Rot. Bonds6

About 2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione

2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione (PubChem CID 8520064) has the molecular formula C19H15N5O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione
PubChem CID8520064
Molecular FormulaC19H15N5O3
Molecular Weight361.36 g/mol
Exact Mass361.12
IUPAC Name2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione
SMILESO=C(Cn1nnc(CCN2C(=O)c3ccccc3C2=O)n1)c1ccccc1
InChIInChI=1S/C19H15N5O3/c25-16(13-6-2-1-3-7-13)12-24-21-17(20-22-24)10-11-23-18(26)14-8-4-5-9-15(14)19(23)27/h1-9H,10-12H2
InChIKeyKKVMHORUBJFSPM-UHFFFAOYSA-N
XLogP1.39
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8520015
2-[2-[2-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8520261
2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8520075
2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8520049
N-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide
CID 8650800
2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 9055787
2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9055796
2-[2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8994465
[(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate
CID 71733238
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 11987559
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione
CID 102338449

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione (CID 8520064) is 2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione is O=C(Cn1nnc(CCN2C(=O)c3ccccc3C2=O)n1)c1ccccc1.
What is the InChIKey of 2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione?
The InChIKey is KKVMHORUBJFSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3/c25-16(13-6-2-1-3-7-13)12-24-21-17(20-22-24)10-11-23-18(26)14-8-4-5-9-15(14)19(23)27/h1-9H,10-12H2.
What are the key properties of 2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione?
2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione has a molecular weight of 361.36 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 8520064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).