(E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid

C12H12N4O2 — CID 113290745

IUPAC(E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid
SMILESCCc1nnnn1-c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H12N4O2/c1-2-11-13-14-15-16(11)10-6-3-9(4-7-10)5-8-12(17)18/h3-8H,2H2,1H3,(H,17,18)/b8-5+
InChIKeyVWMOAGKQVPJKEH-VMPITWQZSA-N
MW244.25 g/mol
LogP1.32
Rot. Bonds4

About (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid

(E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid (PubChem CID 113290745) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid
PubChem CID113290745
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name(E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid
SMILESCCc1nnnn1-c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H12N4O2/c1-2-11-13-14-15-16(11)10-6-3-9(4-7-10)5-8-12(17)18/h3-8H,2H2,1H3,(H,17,18)/b8-5+
InChIKeyVWMOAGKQVPJKEH-VMPITWQZSA-N
XLogP1.32
TPSA80.90 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 ≤ 51.32
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 (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid (CID 113290745) is (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid is CCc1nnnn1-c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is VWMOAGKQVPJKEH-VMPITWQZSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-2-11-13-14-15-16(11)10-6-3-9(4-7-10)5-8-12(17)18/h3-8H,2H2,1H3,(H,17,18)/b8-5+.
What are the key properties of (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 244.25 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 113290745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).