1-(2H-tetrazol-5-ylmethoxy)propan-2-one

C5H8N4O2 — CID 157049060

IUPAC1-(2H-tetrazol-5-ylmethoxy)propan-2-one
SMILESCC(=O)COCc1nn[nH]n1
InChIInChI=1S/C5H8N4O2/c1-4(10)2-11-3-5-6-8-9-7-5/h2-3H2,1H3,(H,6,7,8,9)
InChIKeyWCRWBCCPFGUSRV-UHFFFAOYSA-N
MW156.15 g/mol
LogP-0.69
Rot. Bonds4

About 1-(2H-tetrazol-5-ylmethoxy)propan-2-one

1-(2H-tetrazol-5-ylmethoxy)propan-2-one (PubChem CID 157049060) has the molecular formula C5H8N4O2 and a molecular weight of 156.15 g/mol. Its IUPAC name is 1-(2H-tetrazol-5-ylmethoxy)propan-2-one.

Molecular Properties

Compound Name1-(2H-tetrazol-5-ylmethoxy)propan-2-one
PubChem CID157049060
Molecular FormulaC5H8N4O2
Molecular Weight156.15 g/mol
Exact Mass156.06
IUPAC Name1-(2H-tetrazol-5-ylmethoxy)propan-2-one
SMILESCC(=O)COCc1nn[nH]n1
InChIInChI=1S/C5H8N4O2/c1-4(10)2-11-3-5-6-8-9-7-5/h2-3H2,1H3,(H,6,7,8,9)
InChIKeyWCRWBCCPFGUSRV-UHFFFAOYSA-N
XLogP-0.69
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.15
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(propan-2-yloxymethyl)-2H-tetrazole
CID 58759939
methyl 2-methyl-2-(1H-1,2,3,4-tetrazol-5-ylmethoxy)propanoate
CID 68921663
1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one
CID 129259356
ethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one
CID 142506364
1-[(2-Iodophosphanyltetrazol-5-yl)methoxy]propan-2-one
CID 157048949
1-[(2-Methyltetrazol-5-yl)methoxy]propan-2-one
CID 157048987
1-(2H-tetrazol-5-yl)ethyl acetate
CID 174385536
5-(propoxymethyl)-2H-tetrazole
CID 61812602
5-(butan-2-yloxymethyl)-2H-tetrazole
CID 130564555

Frequently Asked Questions

What is the IUPAC name of 1-(2H-tetrazol-5-ylmethoxy)propan-2-one?
The IUPAC name of 1-(2H-tetrazol-5-ylmethoxy)propan-2-one (CID 157049060) is 1-(2H-tetrazol-5-ylmethoxy)propan-2-one.
What is the SMILES notation for 1-(2H-tetrazol-5-ylmethoxy)propan-2-one?
The canonical SMILES for 1-(2H-tetrazol-5-ylmethoxy)propan-2-one is CC(=O)COCc1nn[nH]n1.
What is the InChIKey of 1-(2H-tetrazol-5-ylmethoxy)propan-2-one?
The InChIKey is WCRWBCCPFGUSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2/c1-4(10)2-11-3-5-6-8-9-7-5/h2-3H2,1H3,(H,6,7,8,9).
What are the key properties of 1-(2H-tetrazol-5-ylmethoxy)propan-2-one?
1-(2H-tetrazol-5-ylmethoxy)propan-2-one has a molecular weight of 156.15 g/mol, XLogP of -0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-tetrazol-5-ylmethoxy)propan-2-one is sourced from PubChem (CID 157049060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).