ethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate

C13H14N4O3 — CID 23559158

IUPACethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate
SMILESCCOC(=O)CCn1nnc(-c2ccc(C=O)cc2)n1
InChIInChI=1S/C13H14N4O3/c1-2-20-12(19)7-8-17-15-13(14-16-17)11-5-3-10(9-18)4-6-11/h3-6,9H,2,7-8H2,1H3
InChIKeySNGCNGJKSCPVSX-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.11
Rot. Bonds6

About ethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate

ethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate (PubChem CID 23559158) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate
PubChem CID23559158
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Nameethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate
SMILESCCOC(=O)CCn1nnc(-c2ccc(C=O)cc2)n1
InChIInChI=1S/C13H14N4O3/c1-2-20-12(19)7-8-17-15-13(14-16-17)11-5-3-10(9-18)4-6-11/h3-6,9H,2,7-8H2,1H3
InChIKeySNGCNGJKSCPVSX-UHFFFAOYSA-N
XLogP1.11
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.11
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

4-(2-propyltetrazol-5-yl)benzaldehyde
CID 146422651
methyl 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate
CID 647427
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(4-methylphenyl)tetrazol-2-yl]propanoate
CID 1150139
ethyl 3-(benzotriazol-2-yl)propanoate
CID 3783568
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate
CID 1150140
3-[5-(4-methoxyphenyl)tetrazol-2-yl]propanoic acid
CID 860833
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate
CID 1150142
ethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate
CID 58042951
ethyl N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]carbamate
CID 7713038
ethyl 4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanoate
CID 22103428
3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate
CID 86902685
4-[5-(4-fluorophenyl)tetrazol-2-yl]butanamide
CID 552573

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate?
The IUPAC name of ethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate (CID 23559158) is ethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate is CCOC(=O)CCn1nnc(-c2ccc(C=O)cc2)n1.
What is the InChIKey of ethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate?
The InChIKey is SNGCNGJKSCPVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-2-20-12(19)7-8-17-15-13(14-16-17)11-5-3-10(9-18)4-6-11/h3-6,9H,2,7-8H2,1H3.
What are the key properties of ethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate?
ethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate has a molecular weight of 274.28 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate is sourced from PubChem (CID 23559158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).