ethyl 2-[5-(2-formylphenyl)tetrazol-1-yl]acetate

C12H12N4O3 — CID 123626176

IUPACethyl 2-[5-(2-formylphenyl)tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1-c1ccccc1C=O
InChIInChI=1S/C12H12N4O3/c1-2-19-11(18)7-16-12(13-14-15-16)10-6-4-3-5-9(10)8-17/h3-6,8H,2,7H2,1H3
InChIKeyZMXVUVQTPKUZEW-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.72
Rot. Bonds5

About ethyl 2-[5-(2-formylphenyl)tetrazol-1-yl]acetate

ethyl 2-[5-(2-formylphenyl)tetrazol-1-yl]acetate (PubChem CID 123626176) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl 2-[5-(2-formylphenyl)tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(2-formylphenyl)tetrazol-1-yl]acetate
PubChem CID123626176
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Nameethyl 2-[5-(2-formylphenyl)tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1-c1ccccc1C=O
InChIInChI=1S/C12H12N4O3/c1-2-19-11(18)7-16-12(13-14-15-16)10-6-4-3-5-9(10)8-17/h3-6,8H,2,7H2,1H3
InChIKeyZMXVUVQTPKUZEW-UHFFFAOYSA-N
XLogP0.72
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-[3-(2-ethoxy-2-oxoethyl)-5-phenyltriazol-4-yl]-4-phenyltriazol-1-yl]acetate
CID 102307382
ethyl 2-[5-[(2-chlorophenoxy)methyl]tetrazol-1-yl]acetate
CID 71692586
methyl 2-[5-[4-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]phenyl]tetrazol-1-yl]acetate
CID 15007346
ethyl 2-[5-(difluoromethyl)-4-tri(propan-2-yl)silyltriazol-1-yl]acetate
CID 165138553
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ethyl 2-fluoro-2-(2-formylphenoxy)acetate
CID 146450641
ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate
CID 178001769
ethyl 2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetate
CID 7671911
1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid
CID 89326072
ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate
CID 155884554
ethyl 2-(5-methylbenzotriazol-1-yl)acetate
CID 71658803
ethyl 2-[5-[1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropyl]tetrazol-1-yl]acetate
CID 43811842

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(2-formylphenyl)tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-(2-formylphenyl)tetrazol-1-yl]acetate (CID 123626176) is ethyl 2-[5-(2-formylphenyl)tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(2-formylphenyl)tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-(2-formylphenyl)tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1-c1ccccc1C=O.
What is the InChIKey of ethyl 2-[5-(2-formylphenyl)tetrazol-1-yl]acetate?
The InChIKey is ZMXVUVQTPKUZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-2-19-11(18)7-16-12(13-14-15-16)10-6-4-3-5-9(10)8-17/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 2-[5-(2-formylphenyl)tetrazol-1-yl]acetate?
ethyl 2-[5-(2-formylphenyl)tetrazol-1-yl]acetate has a molecular weight of 260.25 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(2-formylphenyl)tetrazol-1-yl]acetate is sourced from PubChem (CID 123626176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).