1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate

C16H12N4O4 — CID 7500782

IUPAC1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCc1ccc2c(c1)OCO2)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H12N4O4/c21-16(12-2-4-13(5-3-12)20-9-17-18-19-20)22-8-11-1-6-14-15(7-11)24-10-23-14/h1-7,9H,8,10H2
InChIKeyXWAZRDLIMFLYKP-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.75
Rot. Bonds4

About 1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate

1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate (PubChem CID 7500782) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate
PubChem CID7500782
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCc1ccc2c(c1)OCO2)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H12N4O4/c21-16(12-2-4-13(5-3-12)20-9-17-18-19-20)22-8-11-1-6-14-15(7-11)24-10-23-14/h1-7,9H,8,10H2
InChIKeyXWAZRDLIMFLYKP-UHFFFAOYSA-N
XLogP1.75
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
CID 6459912
bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate
CID 69355185
(4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate
CID 7500799
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
methyl 5-[[4-(tetrazol-1-yl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2570777
N-(1,3-benzodioxol-5-ylmethyl)-3-(tetrazol-1-yl)benzamide
CID 26911241
1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7377152
bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate
CID 10216752
bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate
CID 10113884
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
[2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535527

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate (CID 7500782) is 1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate is O=C(OCc1ccc2c(c1)OCO2)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate?
The InChIKey is XWAZRDLIMFLYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c21-16(12-2-4-13(5-3-12)20-9-17-18-19-20)22-8-11-1-6-14-15(7-11)24-10-23-14/h1-7,9H,8,10H2.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate?
1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate has a molecular weight of 324.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 7500782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).