1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-4-yltetrazol-2-yl)ethanone

C16H13N5O3 — CID 859205

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-4-yltetrazol-2-yl)ethanone
SMILESO=C(Cn1nnc(-c2ccncc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13N5O3/c22-13(12-1-2-14-15(9-12)24-8-7-23-14)10-21-19-16(18-20-21)11-3-5-17-6-4-11/h1-6,9H,7-8,10H2
InChIKeyIZJLZJSRMJRIQQ-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.39
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-4-yltetrazol-2-yl)ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-4-yltetrazol-2-yl)ethanone (PubChem CID 859205) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-4-yltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-4-yltetrazol-2-yl)ethanone
PubChem CID859205
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-4-yltetrazol-2-yl)ethanone
SMILESO=C(Cn1nnc(-c2ccncc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13N5O3/c22-13(12-1-2-14-15(9-12)24-8-7-23-14)10-21-19-16(18-20-21)11-3-5-17-6-4-11/h1-6,9H,7-8,10H2
InChIKeyIZJLZJSRMJRIQQ-UHFFFAOYSA-N
XLogP1.39
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone
CID 1175345
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 859207
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-3-yltetrazol-2-yl)acetamide
CID 860932
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylpropan-1-one
CID 105094185
N'-[2-(5-phenyltetrazol-2-yl)acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 4796127
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-pyridin-4-ylbutanamide
CID 51193915
2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 30822735
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
2-[5-(2-acetamidophenyl)tetrazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 3192798
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone
CID 9450405
7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 4827861

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-4-yltetrazol-2-yl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-4-yltetrazol-2-yl)ethanone (CID 859205) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-4-yltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-4-yltetrazol-2-yl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-4-yltetrazol-2-yl)ethanone is O=C(Cn1nnc(-c2ccncc2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-4-yltetrazol-2-yl)ethanone?
The InChIKey is IZJLZJSRMJRIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c22-13(12-1-2-14-15(9-12)24-8-7-23-14)10-21-19-16(18-20-21)11-3-5-17-6-4-11/h1-6,9H,7-8,10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-4-yltetrazol-2-yl)ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-4-yltetrazol-2-yl)ethanone has a molecular weight of 323.31 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-4-yltetrazol-2-yl)ethanone is sourced from PubChem (CID 859205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).