5-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-1-phenyltetrazole

C16H13N5O3 — CID 10782144

IUPAC5-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-1-phenyltetrazole
SMILESO=[N+]([O-])c1ccc(/C=C/COc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C16H13N5O3/c22-21(23)15-10-8-13(9-11-15)5-4-12-24-16-17-18-19-20(16)14-6-2-1-3-7-14/h1-11H,12H2/b5-4+
InChIKeyWGILQTZPEUSQBG-SNAWJCMRSA-N
MW323.31 g/mol
LogP2.66
Rot. Bonds6

About 5-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-1-phenyltetrazole

5-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-1-phenyltetrazole (PubChem CID 10782144) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 5-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-1-phenyltetrazole
PubChem CID10782144
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name5-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-1-phenyltetrazole
SMILESO=[N+]([O-])c1ccc(/C=C/COc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C16H13N5O3/c22-21(23)15-10-8-13(9-11-15)5-4-12-24-16-17-18-19-20(16)14-6-2-1-3-7-14/h1-11H,12H2/b5-4+
InChIKeyWGILQTZPEUSQBG-SNAWJCMRSA-N
XLogP2.66
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-1-phenyltetrazole?
The IUPAC name of 5-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-1-phenyltetrazole (CID 10782144) is 5-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-1-phenyltetrazole.
What is the SMILES notation for 5-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-1-phenyltetrazole?
The canonical SMILES for 5-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-1-phenyltetrazole is O=[N+]([O-])c1ccc(/C=C/COc2nnnn2-c2ccccc2)cc1.
What is the InChIKey of 5-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-1-phenyltetrazole?
The InChIKey is WGILQTZPEUSQBG-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H13N5O3/c22-21(23)15-10-8-13(9-11-15)5-4-12-24-16-17-18-19-20(16)14-6-2-1-3-7-14/h1-11H,12H2/b5-4+.
What are the key properties of 5-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-1-phenyltetrazole?
5-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-1-phenyltetrazole has a molecular weight of 323.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-1-phenyltetrazole is sourced from PubChem (CID 10782144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).