4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]benzonitrile

C15H9N5O2 — CID 646480

IUPAC4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2nnnn2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H9N5O2/c16-8-10-1-3-11(4-2-10)15-17-18-19-20(15)12-5-6-13-14(7-12)22-9-21-13/h1-7H,9H2
InChIKeyWLCCWZJWUPNPQQ-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.93
Rot. Bonds2

About 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]benzonitrile

4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]benzonitrile (PubChem CID 646480) has the molecular formula C15H9N5O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]benzonitrile
PubChem CID646480
Molecular FormulaC15H9N5O2
Molecular Weight291.27 g/mol
Exact Mass291.08
IUPAC Name4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2nnnn2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H9N5O2/c16-8-10-1-3-11(4-2-10)15-17-18-19-20(15)12-5-6-13-14(7-12)22-9-21-13/h1-7H,9H2
InChIKeyWLCCWZJWUPNPQQ-UHFFFAOYSA-N
XLogP1.93
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]benzonitrile?
The IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]benzonitrile (CID 646480) is 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]benzonitrile is N#Cc1ccc(-c2nnnn2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]benzonitrile?
The InChIKey is WLCCWZJWUPNPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O2/c16-8-10-1-3-11(4-2-10)15-17-18-19-20(15)12-5-6-13-14(7-12)22-9-21-13/h1-7H,9H2.
What are the key properties of 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]benzonitrile?
4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]benzonitrile has a molecular weight of 291.27 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]benzonitrile is sourced from PubChem (CID 646480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).