N-methyl-2,1,3-benzoselenadiazol-4-amine

C7H7N3Se — CID 63091978

IUPACN-methyl-2,1,3-benzoselenadiazol-4-amine
SMILESCNc1cccc2n[se]nc12
InChIInChI=1S/C7H7N3Se/c1-8-5-3-2-4-6-7(5)10-11-9-6/h2-4,8H,1H3
InChIKeyIKDVQECECFKOPJ-UHFFFAOYSA-N
MW212.11 g/mol
LogP0.73
Rot. Bonds1

About N-methyl-2,1,3-benzoselenadiazol-4-amine

N-methyl-2,1,3-benzoselenadiazol-4-amine (PubChem CID 63091978) has the molecular formula C7H7N3Se and a molecular weight of 212.11 g/mol. Its IUPAC name is N-methyl-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-methyl-2,1,3-benzoselenadiazol-4-amine
PubChem CID63091978
Molecular FormulaC7H7N3Se
Molecular Weight212.11 g/mol
Exact Mass212.98
IUPAC NameN-methyl-2,1,3-benzoselenadiazol-4-amine
SMILESCNc1cccc2n[se]nc12
InChIInChI=1S/C7H7N3Se/c1-8-5-3-2-4-6-7(5)10-11-9-6/h2-4,8H,1H3
InChIKeyIKDVQECECFKOPJ-UHFFFAOYSA-N
XLogP0.73
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.11
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-methyl-2,1,3-benzoselenadiazol-4-amine (CID 63091978) is N-methyl-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-methyl-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-methyl-2,1,3-benzoselenadiazol-4-amine is CNc1cccc2n[se]nc12.
What is the InChIKey of N-methyl-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is IKDVQECECFKOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3Se/c1-8-5-3-2-4-6-7(5)10-11-9-6/h2-4,8H,1H3.
What are the key properties of N-methyl-2,1,3-benzoselenadiazol-4-amine?
N-methyl-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 212.11 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 63091978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).