butyl 1-(2-methoxy-2-oxoethyl)tetrazole-5-carboxylate

C9H14N4O4 — CID 54421768

IUPACbutyl 1-(2-methoxy-2-oxoethyl)tetrazole-5-carboxylate
SMILESCCCCOC(=O)c1nnnn1CC(=O)OC
InChIInChI=1S/C9H14N4O4/c1-3-4-5-17-9(15)8-10-11-12-13(8)6-7(14)16-2/h3-6H2,1-2H3
InChIKeyWBHYXECTYANCPF-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.20
Rot. Bonds6

About butyl 1-(2-methoxy-2-oxoethyl)tetrazole-5-carboxylate

butyl 1-(2-methoxy-2-oxoethyl)tetrazole-5-carboxylate (PubChem CID 54421768) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is butyl 1-(2-methoxy-2-oxoethyl)tetrazole-5-carboxylate.

Molecular Properties

Compound Namebutyl 1-(2-methoxy-2-oxoethyl)tetrazole-5-carboxylate
PubChem CID54421768
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Namebutyl 1-(2-methoxy-2-oxoethyl)tetrazole-5-carboxylate
SMILESCCCCOC(=O)c1nnnn1CC(=O)OC
InChIInChI=1S/C9H14N4O4/c1-3-4-5-17-9(15)8-10-11-12-13(8)6-7(14)16-2/h3-6H2,1-2H3
InChIKeyWBHYXECTYANCPF-UHFFFAOYSA-N
XLogP-0.20
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 1-(2-methoxy-2-oxoethyl)tetrazole-5-carboxylate?
The IUPAC name of butyl 1-(2-methoxy-2-oxoethyl)tetrazole-5-carboxylate (CID 54421768) is butyl 1-(2-methoxy-2-oxoethyl)tetrazole-5-carboxylate.
What is the SMILES notation for butyl 1-(2-methoxy-2-oxoethyl)tetrazole-5-carboxylate?
The canonical SMILES for butyl 1-(2-methoxy-2-oxoethyl)tetrazole-5-carboxylate is CCCCOC(=O)c1nnnn1CC(=O)OC.
What is the InChIKey of butyl 1-(2-methoxy-2-oxoethyl)tetrazole-5-carboxylate?
The InChIKey is WBHYXECTYANCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-3-4-5-17-9(15)8-10-11-12-13(8)6-7(14)16-2/h3-6H2,1-2H3.
What are the key properties of butyl 1-(2-methoxy-2-oxoethyl)tetrazole-5-carboxylate?
butyl 1-(2-methoxy-2-oxoethyl)tetrazole-5-carboxylate has a molecular weight of 242.23 g/mol, XLogP of -0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(2-methoxy-2-oxoethyl)tetrazole-5-carboxylate is sourced from PubChem (CID 54421768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).