2-(3-methoxyphenyl)-N-(2H-tetrazol-5-yl)quinoline-4-carboximidate

C18H13N6O2- — CID 4745250

IUPAC2-(3-methoxyphenyl)-N-(2H-tetrazol-5-yl)quinoline-4-carboximidate
SMILESCOc1cccc(-c2cc(C([O-])=Nc3nn[nH]n3)c3ccccc3n2)c1
InChIInChI=1S/C18H14N6O2/c1-26-12-6-4-5-11(9-12)16-10-14(13-7-2-3-8-15(13)19-16)17(25)20-18-21-23-24-22-18/h2-10H,1H3,(H2,20,21,22,23,24,25)/p-1
InChIKeyVJRKLONJZKHAEU-UHFFFAOYSA-M
MW345.34 g/mol
LogP1.86
Rot. Bonds4

About 2-(3-methoxyphenyl)-N-(2H-tetrazol-5-yl)quinoline-4-carboximidate

2-(3-methoxyphenyl)-N-(2H-tetrazol-5-yl)quinoline-4-carboximidate (PubChem CID 4745250) has the molecular formula C18H13N6O2- and a molecular weight of 345.34 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-(2H-tetrazol-5-yl)quinoline-4-carboximidate.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-N-(2H-tetrazol-5-yl)quinoline-4-carboximidate
PubChem CID4745250
Molecular FormulaC18H13N6O2-
Molecular Weight345.34 g/mol
Exact Mass345.11
IUPAC Name2-(3-methoxyphenyl)-N-(2H-tetrazol-5-yl)quinoline-4-carboximidate
SMILESCOc1cccc(-c2cc(C([O-])=Nc3nn[nH]n3)c3ccccc3n2)c1
InChIInChI=1S/C18H14N6O2/c1-26-12-6-4-5-11(9-12)16-10-14(13-7-2-3-8-15(13)19-16)17(25)20-18-21-23-24-22-18/h2-10H,1H3,(H2,20,21,22,23,24,25)/p-1
InChIKeyVJRKLONJZKHAEU-UHFFFAOYSA-M
XLogP1.86
TPSA112.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-(2H-tetrazol-5-yl)quinoline-4-carboximidate?
The IUPAC name of 2-(3-methoxyphenyl)-N-(2H-tetrazol-5-yl)quinoline-4-carboximidate (CID 4745250) is 2-(3-methoxyphenyl)-N-(2H-tetrazol-5-yl)quinoline-4-carboximidate.
What is the SMILES notation for 2-(3-methoxyphenyl)-N-(2H-tetrazol-5-yl)quinoline-4-carboximidate?
The canonical SMILES for 2-(3-methoxyphenyl)-N-(2H-tetrazol-5-yl)quinoline-4-carboximidate is COc1cccc(-c2cc(C([O-])=Nc3nn[nH]n3)c3ccccc3n2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-N-(2H-tetrazol-5-yl)quinoline-4-carboximidate?
The InChIKey is VJRKLONJZKHAEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14N6O2/c1-26-12-6-4-5-11(9-12)16-10-14(13-7-2-3-8-15(13)19-16)17(25)20-18-21-23-24-22-18/h2-10H,1H3,(H2,20,21,22,23,24,25)/p-1.
What are the key properties of 2-(3-methoxyphenyl)-N-(2H-tetrazol-5-yl)quinoline-4-carboximidate?
2-(3-methoxyphenyl)-N-(2H-tetrazol-5-yl)quinoline-4-carboximidate has a molecular weight of 345.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-N-(2H-tetrazol-5-yl)quinoline-4-carboximidate is sourced from PubChem (CID 4745250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).