3-[(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C15H12N8O2 — CID 169343198

IUPAC3-[(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc2c(cc1-n1ccnc1)OCCO2)c1nn[nH]n1
InChIInChI=1S/C15H12N8O2/c16-7-10(15-19-21-22-20-15)8-18-11-5-13-14(25-4-3-24-13)6-12(11)23-2-1-17-9-23/h1-2,5-6,8-9,18H,3-4H2,(H,19,20,21,22)
InChIKeyVZJWOASWLWSACA-UHFFFAOYSA-N
MW336.32 g/mol
LogP1.13
Rot. Bonds4

About 3-[(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343198) has the molecular formula C15H12N8O2 and a molecular weight of 336.32 g/mol. Its IUPAC name is 3-[(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343198
Molecular FormulaC15H12N8O2
Molecular Weight336.32 g/mol
Exact Mass336.11
IUPAC Name3-[(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc2c(cc1-n1ccnc1)OCCO2)c1nn[nH]n1
InChIInChI=1S/C15H12N8O2/c16-7-10(15-19-21-22-20-15)8-18-11-5-13-14(25-4-3-24-13)6-12(11)23-2-1-17-9-23/h1-2,5-6,8-9,18H,3-4H2,(H,19,20,21,22)
InChIKeyVZJWOASWLWSACA-UHFFFAOYSA-N
XLogP1.13
TPSA126.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343198) is 3-[(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cc2c(cc1-n1ccnc1)OCCO2)c1nn[nH]n1.
What is the InChIKey of 3-[(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is VZJWOASWLWSACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N8O2/c16-7-10(15-19-21-22-20-15)8-18-11-5-13-14(25-4-3-24-13)6-12(11)23-2-1-17-9-23/h1-2,5-6,8-9,18H,3-4H2,(H,19,20,21,22).
What are the key properties of 3-[(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 336.32 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).