1-(1-isoquinolin-7-yltetrazol-5-yl)ethanone

C12H9N5O — CID 20718838

IUPAC1-(1-isoquinolin-7-yltetrazol-5-yl)ethanone
SMILESCC(=O)c1nnnn1-c1ccc2ccncc2c1
InChIInChI=1S/C12H9N5O/c1-8(18)12-14-15-16-17(12)11-3-2-9-4-5-13-7-10(9)6-11/h2-7H,1H3
InChIKeyZKDGAUVQQMAURG-UHFFFAOYSA-N
MW239.24 g/mol
LogP1.41
Rot. Bonds2

About 1-(1-isoquinolin-7-yltetrazol-5-yl)ethanone

1-(1-isoquinolin-7-yltetrazol-5-yl)ethanone (PubChem CID 20718838) has the molecular formula C12H9N5O and a molecular weight of 239.24 g/mol. Its IUPAC name is 1-(1-isoquinolin-7-yltetrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(1-isoquinolin-7-yltetrazol-5-yl)ethanone
PubChem CID20718838
Molecular FormulaC12H9N5O
Molecular Weight239.24 g/mol
Exact Mass239.08
IUPAC Name1-(1-isoquinolin-7-yltetrazol-5-yl)ethanone
SMILESCC(=O)c1nnnn1-c1ccc2ccncc2c1
InChIInChI=1S/C12H9N5O/c1-8(18)12-14-15-16-17(12)11-3-2-9-4-5-13-7-10(9)6-11/h2-7H,1H3
InChIKeyZKDGAUVQQMAURG-UHFFFAOYSA-N
XLogP1.41
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-isoquinolin-7-yltetrazol-5-yl)ethanone?
The IUPAC name of 1-(1-isoquinolin-7-yltetrazol-5-yl)ethanone (CID 20718838) is 1-(1-isoquinolin-7-yltetrazol-5-yl)ethanone.
What is the SMILES notation for 1-(1-isoquinolin-7-yltetrazol-5-yl)ethanone?
The canonical SMILES for 1-(1-isoquinolin-7-yltetrazol-5-yl)ethanone is CC(=O)c1nnnn1-c1ccc2ccncc2c1.
What is the InChIKey of 1-(1-isoquinolin-7-yltetrazol-5-yl)ethanone?
The InChIKey is ZKDGAUVQQMAURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O/c1-8(18)12-14-15-16-17(12)11-3-2-9-4-5-13-7-10(9)6-11/h2-7H,1H3.
What are the key properties of 1-(1-isoquinolin-7-yltetrazol-5-yl)ethanone?
1-(1-isoquinolin-7-yltetrazol-5-yl)ethanone has a molecular weight of 239.24 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isoquinolin-7-yltetrazol-5-yl)ethanone is sourced from PubChem (CID 20718838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).