6-butyl-3-[2-(2H-tetrazol-5-yl)ethenyl]chromen-4-one

C16H16N4O2 — CID 71400352

IUPAC6-butyl-3-[2-(2H-tetrazol-5-yl)ethenyl]chromen-4-one
SMILESCCCCc1ccc2occ(C=Cc3nn[nH]n3)c(=O)c2c1
InChIInChI=1S/C16H16N4O2/c1-2-3-4-11-5-7-14-13(9-11)16(21)12(10-22-14)6-8-15-17-19-20-18-15/h5-10H,2-4H2,1H3,(H,17,18,19,20)
InChIKeyKTWGPFONYHCTBS-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.82
Rot. Bonds5

About 6-butyl-3-[2-(2H-tetrazol-5-yl)ethenyl]chromen-4-one

6-butyl-3-[2-(2H-tetrazol-5-yl)ethenyl]chromen-4-one (PubChem CID 71400352) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 6-butyl-3-[2-(2H-tetrazol-5-yl)ethenyl]chromen-4-one.

Molecular Properties

Compound Name6-butyl-3-[2-(2H-tetrazol-5-yl)ethenyl]chromen-4-one
PubChem CID71400352
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name6-butyl-3-[2-(2H-tetrazol-5-yl)ethenyl]chromen-4-one
SMILESCCCCc1ccc2occ(C=Cc3nn[nH]n3)c(=O)c2c1
InChIInChI=1S/C16H16N4O2/c1-2-3-4-11-5-7-14-13(9-11)16(21)12(10-22-14)6-8-15-17-19-20-18-15/h5-10H,2-4H2,1H3,(H,17,18,19,20)
InChIKeyKTWGPFONYHCTBS-UHFFFAOYSA-N
XLogP2.82
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-[2-(2H-tetrazol-5-yl)ethenyl]chromen-4-one?
The IUPAC name of 6-butyl-3-[2-(2H-tetrazol-5-yl)ethenyl]chromen-4-one (CID 71400352) is 6-butyl-3-[2-(2H-tetrazol-5-yl)ethenyl]chromen-4-one.
What is the SMILES notation for 6-butyl-3-[2-(2H-tetrazol-5-yl)ethenyl]chromen-4-one?
The canonical SMILES for 6-butyl-3-[2-(2H-tetrazol-5-yl)ethenyl]chromen-4-one is CCCCc1ccc2occ(C=Cc3nn[nH]n3)c(=O)c2c1.
What is the InChIKey of 6-butyl-3-[2-(2H-tetrazol-5-yl)ethenyl]chromen-4-one?
The InChIKey is KTWGPFONYHCTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-2-3-4-11-5-7-14-13(9-11)16(21)12(10-22-14)6-8-15-17-19-20-18-15/h5-10H,2-4H2,1H3,(H,17,18,19,20).
What are the key properties of 6-butyl-3-[2-(2H-tetrazol-5-yl)ethenyl]chromen-4-one?
6-butyl-3-[2-(2H-tetrazol-5-yl)ethenyl]chromen-4-one has a molecular weight of 296.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-[2-(2H-tetrazol-5-yl)ethenyl]chromen-4-one is sourced from PubChem (CID 71400352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).