2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetonitrile

C11H11N5O2 — CID 605082

IUPAC2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetonitrile
SMILESCOc1ccc(-c2nnn(CC#N)n2)cc1OC
InChIInChI=1S/C11H11N5O2/c1-17-9-4-3-8(7-10(9)18-2)11-13-15-16(14-11)6-5-12/h3-4,7H,6H2,1-2H3
InChIKeyYBERIBFMTCFSOL-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.88
Rot. Bonds4

About 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetonitrile

2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetonitrile (PubChem CID 605082) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetonitrile
PubChem CID605082
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetonitrile
SMILESCOc1ccc(-c2nnn(CC#N)n2)cc1OC
InChIInChI=1S/C11H11N5O2/c1-17-9-4-3-8(7-10(9)18-2)11-13-15-16(14-11)6-5-12/h3-4,7H,6H2,1-2H3
InChIKeyYBERIBFMTCFSOL-UHFFFAOYSA-N
XLogP0.88
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetonitrile?
The IUPAC name of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetonitrile (CID 605082) is 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetonitrile is COc1ccc(-c2nnn(CC#N)n2)cc1OC.
What is the InChIKey of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetonitrile?
The InChIKey is YBERIBFMTCFSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c1-17-9-4-3-8(7-10(9)18-2)11-13-15-16(14-11)6-5-12/h3-4,7H,6H2,1-2H3.
What are the key properties of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetonitrile?
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetonitrile has a molecular weight of 245.24 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetonitrile is sourced from PubChem (CID 605082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).