2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetonitrile

C10H7N5O2 — CID 828950

IUPAC2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetonitrile
SMILESN#CCn1nnc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C10H7N5O2/c11-3-4-15-13-10(12-14-15)7-1-2-8-9(5-7)17-6-16-8/h1-2,5H,4,6H2
InChIKeyYNIYVBDDGBMJLY-UHFFFAOYSA-N
MW229.20 g/mol
LogP0.59
Rot. Bonds2

About 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetonitrile

2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetonitrile (PubChem CID 828950) has the molecular formula C10H7N5O2 and a molecular weight of 229.20 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetonitrile
PubChem CID828950
Molecular FormulaC10H7N5O2
Molecular Weight229.20 g/mol
Exact Mass229.06
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetonitrile
SMILESN#CCn1nnc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C10H7N5O2/c11-3-4-15-13-10(12-14-15)7-1-2-8-9(5-7)17-6-16-8/h1-2,5H,4,6H2
InChIKeyYNIYVBDDGBMJLY-UHFFFAOYSA-N
XLogP0.59
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3,4-dimethoxyphenyl)-1H-1,2,3,4-tetrazole
CID 601291
[5-(3,4-dimethoxyphenyl)-2H-tetrazol-2-yl]acetonitrile
CID 605082
5-(1,3-Benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl]tetrazole
CID 686289
1,3,4-Thiadiazol-2-amine, 5-(1,3-benzodioxol-5-yl)-
CID 214276
[5-(4-Benzyloxy-3-methoxy-phenyl)-tetrazol-2-yl]-acetonitrile
CID 650154
5-(3,4-Dimethoxy-phenyl)-2-(1H-tetrazol-5-ylmethyl)-2H-tetrazole
CID 654459
5-(3,4-Dimethoxy-phenyl)-2-[2-(1H-tetrazol-5-yl)-ethyl]-2H-tetrazole
CID 654549
[5-(4-Ethoxy-3-methoxy-phenyl)-tetrazol-2-yl]-acetonitrile
CID 858910
3-[5-(4-Ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile
CID 3184588
2-Benzyl-5-(3,4-dimethoxy-phenyl)-2H-tetrazole
CID 842833
5-Benzo[1,3]dioxol-5-yl-2-(2-fluoro-benzyl)-2H-tetrazole
CID 772793
5-(1,3-benzodioxol-5-yl)-1H-tetrazole
CID 723232

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetonitrile?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetonitrile (CID 828950) is 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetonitrile is N#CCn1nnc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetonitrile?
The InChIKey is YNIYVBDDGBMJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O2/c11-3-4-15-13-10(12-14-15)7-1-2-8-9(5-7)17-6-16-8/h1-2,5H,4,6H2.
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetonitrile?
2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetonitrile has a molecular weight of 229.20 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetonitrile is sourced from PubChem (CID 828950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).