2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione

C19H14ClN5O3 — CID 8520015

IUPAC2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
SMILESO=C(Cn1nnc(CCN2C(=O)c3ccccc3C2=O)n1)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN5O3/c20-13-7-5-12(6-8-13)16(26)11-25-22-17(21-23-25)9-10-24-18(27)14-3-1-2-4-15(14)19(24)28/h1-8H,9-11H2
InChIKeyRIUGIPFFTBZLMJ-UHFFFAOYSA-N
MW395.81 g/mol
LogP2.05
Rot. Bonds6

About 2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione

2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione (PubChem CID 8520015) has the molecular formula C19H14ClN5O3 and a molecular weight of 395.81 g/mol. Its IUPAC name is 2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
PubChem CID8520015
Molecular FormulaC19H14ClN5O3
Molecular Weight395.81 g/mol
Exact Mass395.08
IUPAC Name2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
SMILESO=C(Cn1nnc(CCN2C(=O)c3ccccc3C2=O)n1)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN5O3/c20-13-7-5-12(6-8-13)16(26)11-25-22-17(21-23-25)9-10-24-18(27)14-3-1-2-4-15(14)19(24)28/h1-8H,9-11H2
InChIKeyRIUGIPFFTBZLMJ-UHFFFAOYSA-N
XLogP2.05
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 52.05
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-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione
CID 8520064
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-(2-fluoro-4-methylphenyl)acetamide
CID 9055796
2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 9055787
2-[2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8994465
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 67805260
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 11987559
[(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-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one
CID 62023062

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione (CID 8520015) is 2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione is O=C(Cn1nnc(CCN2C(=O)c3ccccc3C2=O)n1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione?
The InChIKey is RIUGIPFFTBZLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O3/c20-13-7-5-12(6-8-13)16(26)11-25-22-17(21-23-25)9-10-24-18(27)14-3-1-2-4-15(14)19(24)28/h1-8H,9-11H2.
What are the key properties of 2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione?
2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione has a molecular weight of 395.81 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 8520015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).