3-[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-1-yl]propanenitrile

C13H10N6O2 — CID 10660519

IUPAC3-[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-1-yl]propanenitrile
SMILESN#CCCn1nnnc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H10N6O2/c14-6-3-7-19-11(15-16-17-19)8-18-12(20)9-4-1-2-5-10(9)13(18)21/h1-2,4-5H,3,7-8H2
InChIKeyGIXPKJJQKSWTBQ-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.38
Rot. Bonds4

About 3-[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-1-yl]propanenitrile

3-[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-1-yl]propanenitrile (PubChem CID 10660519) has the molecular formula C13H10N6O2 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-1-yl]propanenitrile
PubChem CID10660519
Molecular FormulaC13H10N6O2
Molecular Weight282.26 g/mol
Exact Mass282.09
IUPAC Name3-[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-1-yl]propanenitrile
SMILESN#CCCn1nnnc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H10N6O2/c14-6-3-7-19-11(15-16-17-19)8-18-12(20)9-4-1-2-5-10(9)13(18)21/h1-2,4-5H,3,7-8H2
InChIKeyGIXPKJJQKSWTBQ-UHFFFAOYSA-N
XLogP0.38
TPSA104.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.38
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

4-[5-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]tetrazol-1-yl]butanenitrile
CID 155519514
2-[1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]tetrazol-5-yl]acetic acid
CID 129117351
2-[3-(5-pyridin-2-yltetrazol-1-yl)propyl]isoindole-1,3-dione
CID 53483400
7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile
CID 19811078
3-[5-[1-amino-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile
CID 18618342
tert-butyl 2-[4-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 12973188
3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile
CID 21084402
2-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]isoindole-1,3-dione
CID 36794835
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(pyridazin-3-ylmethyl)isoindole-1,3-dione
CID 66630616
2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione
CID 27138926
4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile
CID 177481598

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-1-yl]propanenitrile?
The IUPAC name of 3-[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-1-yl]propanenitrile (CID 10660519) is 3-[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-1-yl]propanenitrile is N#CCCn1nnnc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-1-yl]propanenitrile?
The InChIKey is GIXPKJJQKSWTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O2/c14-6-3-7-19-11(15-16-17-19)8-18-12(20)9-4-1-2-5-10(9)13(18)21/h1-2,4-5H,3,7-8H2.
What are the key properties of 3-[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-1-yl]propanenitrile?
3-[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-1-yl]propanenitrile has a molecular weight of 282.26 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-1-yl]propanenitrile is sourced from PubChem (CID 10660519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).