[2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C16H17BrN4O3 — CID 91306675

IUPAC[2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1C=CCC(n2nnc(Cc3ccc(Br)cc3)n2)O1
InChIInChI=1S/C16H17BrN4O3/c1-11(22)23-10-14-3-2-4-16(24-14)21-19-15(18-20-21)9-12-5-7-13(17)8-6-12/h2-3,5-8,14,16H,4,9-10H2,1H3
InChIKeyBCNVCMWHGLKLAM-UHFFFAOYSA-N
MW393.24 g/mol
LogP2.43
Rot. Bonds5

About [2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 91306675) has the molecular formula C16H17BrN4O3 and a molecular weight of 393.24 g/mol. Its IUPAC name is [2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID91306675
Molecular FormulaC16H17BrN4O3
Molecular Weight393.24 g/mol
Exact Mass392.05
IUPAC Name[2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1C=CCC(n2nnc(Cc3ccc(Br)cc3)n2)O1
InChIInChI=1S/C16H17BrN4O3/c1-11(22)23-10-14-3-2-4-16(24-14)21-19-15(18-20-21)9-12-5-7-13(17)8-6-12/h2-3,5-8,14,16H,4,9-10H2,1H3
InChIKeyBCNVCMWHGLKLAM-UHFFFAOYSA-N
XLogP2.43
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 91306675) is [2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CC(=O)OCC1C=CCC(n2nnc(Cc3ccc(Br)cc3)n2)O1.
What is the InChIKey of [2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is BCNVCMWHGLKLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3/c1-11(22)23-10-14-3-2-4-16(24-14)21-19-15(18-20-21)9-12-5-7-13(17)8-6-12/h2-3,5-8,14,16H,4,9-10H2,1H3.
What are the key properties of [2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 393.24 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 91306675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).