3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C13H9N7O — CID 169346886

IUPAC3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc2cc(O)cnc2c1)c1nn[nH]n1
InChIInChI=1S/C13H9N7O/c14-5-9(13-17-19-20-18-13)6-15-10-2-1-8-3-11(21)7-16-12(8)4-10/h1-4,6-7,15,21H,(H,17,18,19,20)
InChIKeyAIFPWZGGHDAZDO-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.43
Rot. Bonds3

About 3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346886) has the molecular formula C13H9N7O and a molecular weight of 279.26 g/mol. Its IUPAC name is 3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346886
Molecular FormulaC13H9N7O
Molecular Weight279.26 g/mol
Exact Mass279.09
IUPAC Name3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc2cc(O)cnc2c1)c1nn[nH]n1
InChIInChI=1S/C13H9N7O/c14-5-9(13-17-19-20-18-13)6-15-10-2-1-8-3-11(21)7-16-12(8)4-10/h1-4,6-7,15,21H,(H,17,18,19,20)
InChIKeyAIFPWZGGHDAZDO-UHFFFAOYSA-N
XLogP1.43
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346886) is 3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc2cc(O)cnc2c1)c1nn[nH]n1.
What is the InChIKey of 3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is AIFPWZGGHDAZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N7O/c14-5-9(13-17-19-20-18-13)6-15-10-2-1-8-3-11(21)7-16-12(8)4-10/h1-4,6-7,15,21H,(H,17,18,19,20).
What are the key properties of 3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 279.26 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).