2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(2-chlorophenyl)tetrazole

C16H12Cl2N4O2 — CID 7564478

IUPAC2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(2-chlorophenyl)tetrazole
SMILESClc1cc2c(c(Cn3nnc(-c4ccccc4Cl)n3)c1)OCOC2
InChIInChI=1S/C16H12Cl2N4O2/c17-12-5-10(15-11(6-12)8-23-9-24-15)7-22-20-16(19-21-22)13-3-1-2-4-14(13)18/h1-6H,7-9H2
InChIKeyVETXQBLZBPVEIK-UHFFFAOYSA-N
MW363.20 g/mol
LogP3.56
Rot. Bonds3

About 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(2-chlorophenyl)tetrazole

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(2-chlorophenyl)tetrazole (PubChem CID 7564478) has the molecular formula C16H12Cl2N4O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(2-chlorophenyl)tetrazole.

Molecular Properties

Compound Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(2-chlorophenyl)tetrazole
PubChem CID7564478
Molecular FormulaC16H12Cl2N4O2
Molecular Weight363.20 g/mol
Exact Mass362.03
IUPAC Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(2-chlorophenyl)tetrazole
SMILESClc1cc2c(c(Cn3nnc(-c4ccccc4Cl)n3)c1)OCOC2
InChIInChI=1S/C16H12Cl2N4O2/c17-12-5-10(15-11(6-12)8-23-9-24-15)7-22-20-16(19-21-22)13-3-1-2-4-14(13)18/h1-6H,7-9H2
InChIKeyVETXQBLZBPVEIK-UHFFFAOYSA-N
XLogP3.56
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(2-chlorophenyl)tetrazole?
The IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(2-chlorophenyl)tetrazole (CID 7564478) is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(2-chlorophenyl)tetrazole.
What is the SMILES notation for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(2-chlorophenyl)tetrazole?
The canonical SMILES for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(2-chlorophenyl)tetrazole is Clc1cc2c(c(Cn3nnc(-c4ccccc4Cl)n3)c1)OCOC2.
What is the InChIKey of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(2-chlorophenyl)tetrazole?
The InChIKey is VETXQBLZBPVEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O2/c17-12-5-10(15-11(6-12)8-23-9-24-15)7-22-20-16(19-21-22)13-3-1-2-4-14(13)18/h1-6H,7-9H2.
What are the key properties of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(2-chlorophenyl)tetrazole?
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(2-chlorophenyl)tetrazole has a molecular weight of 363.20 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(2-chlorophenyl)tetrazole is sourced from PubChem (CID 7564478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).