ethyl 3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-enoate

C12H12N4O2 — CID 169480896

IUPACethyl 3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C12H12N4O2/c1-2-18-11(17)8-5-9-3-6-10(7-4-9)12-13-15-16-14-12/h3-8H,2H2,1H3,(H,13,14,15,16)
InChIKeyMUQGSARPPVCFJG-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.44
Rot. Bonds4

About ethyl 3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-enoate

ethyl 3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-enoate (PubChem CID 169480896) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is ethyl 3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-enoate
PubChem CID169480896
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Nameethyl 3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C12H12N4O2/c1-2-18-11(17)8-5-9-3-6-10(7-4-9)12-13-15-16-14-12/h3-8H,2H2,1H3,(H,13,14,15,16)
InChIKeyMUQGSARPPVCFJG-UHFFFAOYSA-N
XLogP1.44
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-enoate (CID 169480896) is ethyl 3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-enoate?
The InChIKey is MUQGSARPPVCFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-2-18-11(17)8-5-9-3-6-10(7-4-9)12-13-15-16-14-12/h3-8H,2H2,1H3,(H,13,14,15,16).
What are the key properties of ethyl 3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-enoate?
ethyl 3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-enoate has a molecular weight of 244.25 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 169480896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).