1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl hydrogen carbonate

C8H12N4O5 — CID 175425459

IUPAC1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl hydrogen carbonate
SMILESCC(=O)COCc1nnn(C(C)OC(=O)O)n1
InChIInChI=1S/C8H12N4O5/c1-5(13)3-16-4-7-9-11-12(10-7)6(2)17-8(14)15/h6H,3-4H2,1-2H3,(H,14,15)
InChIKeySZJHHZQCEHSGAM-UHFFFAOYSA-N
MW244.21 g/mol
LogP-0.01
Rot. Bonds6

About 1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl hydrogen carbonate

1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl hydrogen carbonate (PubChem CID 175425459) has the molecular formula C8H12N4O5 and a molecular weight of 244.21 g/mol. Its IUPAC name is 1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl hydrogen carbonate.

Molecular Properties

Compound Name1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl hydrogen carbonate
PubChem CID175425459
Molecular FormulaC8H12N4O5
Molecular Weight244.21 g/mol
Exact Mass244.08
IUPAC Name1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl hydrogen carbonate
SMILESCC(=O)COCc1nnn(C(C)OC(=O)O)n1
InChIInChI=1S/C8H12N4O5/c1-5(13)3-16-4-7-9-11-12(10-7)6(2)17-8(14)15/h6H,3-4H2,1-2H3,(H,14,15)
InChIKeySZJHHZQCEHSGAM-UHFFFAOYSA-N
XLogP-0.01
TPSA116.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl [(1R)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate;methane
CID 157048914
ethyl [(1R)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate
CID 157048915
Ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate
CID 157048920
Ethene;ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate
CID 157048952
1-[(2-Methyltetrazol-5-yl)methoxy]propan-2-one
CID 157048987
Ethyl 1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl carbonate
CID 157049046
ethyl [(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate
CID 165155964
[(3R)-3-[5-(2-oxopropoxymethyl)tetrazol-2-yl]butyl] hydrogen carbonate
CID 172762774
Bis[1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate
CID 175425458
bis[(1R)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate
CID 175425466
bis[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate
CID 175425471
[(1R)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] hydrogen carbonate
CID 175898312

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl hydrogen carbonate?
The IUPAC name of 1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl hydrogen carbonate (CID 175425459) is 1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl hydrogen carbonate.
What is the SMILES notation for 1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl hydrogen carbonate?
The canonical SMILES for 1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl hydrogen carbonate is CC(=O)COCc1nnn(C(C)OC(=O)O)n1.
What is the InChIKey of 1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl hydrogen carbonate?
The InChIKey is SZJHHZQCEHSGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O5/c1-5(13)3-16-4-7-9-11-12(10-7)6(2)17-8(14)15/h6H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl hydrogen carbonate?
1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl hydrogen carbonate has a molecular weight of 244.21 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl hydrogen carbonate is sourced from PubChem (CID 175425459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).