3-(4-dibenzofuran-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C22H14N6O — CID 169342585

IUPAC3-(4-dibenzofuran-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(-c2cccc3c2oc2ccccc23)cc1)c1nn[nH]n1
InChIInChI=1S/C22H14N6O/c23-12-15(22-25-27-28-26-22)13-24-16-10-8-14(9-11-16)17-5-3-6-19-18-4-1-2-7-20(18)29-21(17)19/h1-11,13,24H,(H,25,26,27,28)
InChIKeyYFKUDJYBQHKRHG-UHFFFAOYSA-N
MW378.40 g/mol
LogP4.74
Rot. Bonds4

About 3-(4-dibenzofuran-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(4-dibenzofuran-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342585) has the molecular formula C22H14N6O and a molecular weight of 378.40 g/mol. Its IUPAC name is 3-(4-dibenzofuran-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-dibenzofuran-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342585
Molecular FormulaC22H14N6O
Molecular Weight378.40 g/mol
Exact Mass378.12
IUPAC Name3-(4-dibenzofuran-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(-c2cccc3c2oc2ccccc23)cc1)c1nn[nH]n1
InChIInChI=1S/C22H14N6O/c23-12-15(22-25-27-28-26-22)13-24-16-10-8-14(9-11-16)17-5-3-6-19-18-4-1-2-7-20(18)29-21(17)19/h1-11,13,24H,(H,25,26,27,28)
InChIKeyYFKUDJYBQHKRHG-UHFFFAOYSA-N
XLogP4.74
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzofuran-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-dibenzofuran-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342585) is 3-(4-dibenzofuran-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-dibenzofuran-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-dibenzofuran-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(-c2cccc3c2oc2ccccc23)cc1)c1nn[nH]n1.
What is the InChIKey of 3-(4-dibenzofuran-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is YFKUDJYBQHKRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N6O/c23-12-15(22-25-27-28-26-22)13-24-16-10-8-14(9-11-16)17-5-3-6-19-18-4-1-2-7-20(18)29-21(17)19/h1-11,13,24H,(H,25,26,27,28).
What are the key properties of 3-(4-dibenzofuran-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(4-dibenzofuran-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 378.40 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dibenzofuran-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).