1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2-chlorophenyl)tetrazol-5-one

C16H12BrClN4O3 — CID 37238202

IUPAC1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2-chlorophenyl)tetrazol-5-one
SMILESO=c1n(Cc2cc3c(cc2Br)OCCO3)nnn1-c1ccccc1Cl
InChIInChI=1S/C16H12BrClN4O3/c17-11-8-15-14(24-5-6-25-15)7-10(11)9-21-16(23)22(20-19-21)13-4-2-1-3-12(13)18/h1-4,7-8H,5-6,9H2
InChIKeyQDINLPAKRQGEGY-UHFFFAOYSA-N
MW423.65 g/mol
LogP2.66
Rot. Bonds3

About 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2-chlorophenyl)tetrazol-5-one

1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2-chlorophenyl)tetrazol-5-one (PubChem CID 37238202) has the molecular formula C16H12BrClN4O3 and a molecular weight of 423.65 g/mol. Its IUPAC name is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2-chlorophenyl)tetrazol-5-one.

Molecular Properties

Compound Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2-chlorophenyl)tetrazol-5-one
PubChem CID37238202
Molecular FormulaC16H12BrClN4O3
Molecular Weight423.65 g/mol
Exact Mass421.98
IUPAC Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2-chlorophenyl)tetrazol-5-one
SMILESO=c1n(Cc2cc3c(cc2Br)OCCO3)nnn1-c1ccccc1Cl
InChIInChI=1S/C16H12BrClN4O3/c17-11-8-15-14(24-5-6-25-15)7-10(11)9-21-16(23)22(20-19-21)13-4-2-1-3-12(13)18/h1-4,7-8H,5-6,9H2
InChIKeyQDINLPAKRQGEGY-UHFFFAOYSA-N
XLogP2.66
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.65
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2-chlorophenyl)tetrazol-5-one?
The IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2-chlorophenyl)tetrazol-5-one (CID 37238202) is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2-chlorophenyl)tetrazol-5-one.
What is the SMILES notation for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2-chlorophenyl)tetrazol-5-one?
The canonical SMILES for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2-chlorophenyl)tetrazol-5-one is O=c1n(Cc2cc3c(cc2Br)OCCO3)nnn1-c1ccccc1Cl.
What is the InChIKey of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2-chlorophenyl)tetrazol-5-one?
The InChIKey is QDINLPAKRQGEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN4O3/c17-11-8-15-14(24-5-6-25-15)7-10(11)9-21-16(23)22(20-19-21)13-4-2-1-3-12(13)18/h1-4,7-8H,5-6,9H2.
What are the key properties of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2-chlorophenyl)tetrazol-5-one?
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2-chlorophenyl)tetrazol-5-one has a molecular weight of 423.65 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2-chlorophenyl)tetrazol-5-one is sourced from PubChem (CID 37238202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).