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

C13H12N4O2 — CID 113290743

IUPAC(E)-3-[4-(5-cyclopropyltetrazol-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-n2nnnc2C2CC2)cc1
InChIInChI=1S/C13H12N4O2/c18-12(19)8-3-9-1-6-11(7-2-9)17-13(10-4-5-10)14-15-16-17/h1-3,6-8,10H,4-5H2,(H,18,19)/b8-3+
InChIKeyPZRDWJHHARFYHF-FPYGCLRLSA-N
MW256.27 g/mol
LogP1.64
Rot. Bonds4

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

(E)-3-[4-(5-cyclopropyltetrazol-1-yl)phenyl]prop-2-enoic acid (PubChem CID 113290743) has the molecular formula C13H12N4O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is (E)-3-[4-(5-cyclopropyltetrazol-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(5-cyclopropyltetrazol-1-yl)phenyl]prop-2-enoic acid
PubChem CID113290743
Molecular FormulaC13H12N4O2
Molecular Weight256.27 g/mol
Exact Mass256.10
IUPAC Name(E)-3-[4-(5-cyclopropyltetrazol-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-n2nnnc2C2CC2)cc1
InChIInChI=1S/C13H12N4O2/c18-12(19)8-3-9-1-6-11(7-2-9)17-13(10-4-5-10)14-15-16-17/h1-3,6-8,10H,4-5H2,(H,18,19)/b8-3+
InChIKeyPZRDWJHHARFYHF-FPYGCLRLSA-N
XLogP1.64
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.64
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-cyclopropyltetrazol-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(5-cyclopropyltetrazol-1-yl)phenyl]prop-2-enoic acid (CID 113290743) is (E)-3-[4-(5-cyclopropyltetrazol-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(5-cyclopropyltetrazol-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(5-cyclopropyltetrazol-1-yl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-n2nnnc2C2CC2)cc1.
What is the InChIKey of (E)-3-[4-(5-cyclopropyltetrazol-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is PZRDWJHHARFYHF-FPYGCLRLSA-N. The full InChI is InChI=1S/C13H12N4O2/c18-12(19)8-3-9-1-6-11(7-2-9)17-13(10-4-5-10)14-15-16-17/h1-3,6-8,10H,4-5H2,(H,18,19)/b8-3+.
What are the key properties of (E)-3-[4-(5-cyclopropyltetrazol-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(5-cyclopropyltetrazol-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 256.27 g/mol, XLogP of 1.64, 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-cyclopropyltetrazol-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 113290743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).