N-prop-2-ynyl-2,1,3-benzoselenadiazol-4-amine

C9H7N3Se — CID 63951477

IUPACN-prop-2-ynyl-2,1,3-benzoselenadiazol-4-amine
SMILESC#CCNc1cccc2n[se]nc12
InChIInChI=1S/C9H7N3Se/c1-2-6-10-7-4-3-5-8-9(7)12-13-11-8/h1,3-5,10H,6H2
InChIKeyAHWHLRIJTLQTRV-UHFFFAOYSA-N
MW236.14 g/mol
LogP0.73
Rot. Bonds2

About N-prop-2-ynyl-2,1,3-benzoselenadiazol-4-amine

N-prop-2-ynyl-2,1,3-benzoselenadiazol-4-amine (PubChem CID 63951477) has the molecular formula C9H7N3Se and a molecular weight of 236.14 g/mol. Its IUPAC name is N-prop-2-ynyl-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-prop-2-ynyl-2,1,3-benzoselenadiazol-4-amine
PubChem CID63951477
Molecular FormulaC9H7N3Se
Molecular Weight236.14 g/mol
Exact Mass236.98
IUPAC NameN-prop-2-ynyl-2,1,3-benzoselenadiazol-4-amine
SMILESC#CCNc1cccc2n[se]nc12
InChIInChI=1S/C9H7N3Se/c1-2-6-10-7-4-3-5-8-9(7)12-13-11-8/h1,3-5,10H,6H2
InChIKeyAHWHLRIJTLQTRV-UHFFFAOYSA-N
XLogP0.73
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-prop-2-ynyl-2,1,3-benzoselenadiazol-4-amine (CID 63951477) is N-prop-2-ynyl-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-prop-2-ynyl-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-prop-2-ynyl-2,1,3-benzoselenadiazol-4-amine is C#CCNc1cccc2n[se]nc12.
What is the InChIKey of N-prop-2-ynyl-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is AHWHLRIJTLQTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3Se/c1-2-6-10-7-4-3-5-8-9(7)12-13-11-8/h1,3-5,10H,6H2.
What are the key properties of N-prop-2-ynyl-2,1,3-benzoselenadiazol-4-amine?
N-prop-2-ynyl-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 236.14 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 63951477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).