N-(4-methylcyclohexyl)-2,1,3-benzoselenadiazol-4-amine

C13H17N3Se — CID 43715874

IUPACN-(4-methylcyclohexyl)-2,1,3-benzoselenadiazol-4-amine
SMILESCC1CCC(Nc2cccc3n[se]nc23)CC1
InChIInChI=1S/C13H17N3Se/c1-9-5-7-10(8-6-9)14-11-3-2-4-12-13(11)16-17-15-12/h2-4,9-10,14H,5-8H2,1H3
InChIKeyIXXRQSLOFLGOSK-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.68
Rot. Bonds2

About N-(4-methylcyclohexyl)-2,1,3-benzoselenadiazol-4-amine

N-(4-methylcyclohexyl)-2,1,3-benzoselenadiazol-4-amine (PubChem CID 43715874) has the molecular formula C13H17N3Se and a molecular weight of 294.26 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-2,1,3-benzoselenadiazol-4-amine
PubChem CID43715874
Molecular FormulaC13H17N3Se
Molecular Weight294.26 g/mol
Exact Mass295.06
IUPAC NameN-(4-methylcyclohexyl)-2,1,3-benzoselenadiazol-4-amine
SMILESCC1CCC(Nc2cccc3n[se]nc23)CC1
InChIInChI=1S/C13H17N3Se/c1-9-5-7-10(8-6-9)14-11-3-2-4-12-13(11)16-17-15-12/h2-4,9-10,14H,5-8H2,1H3
InChIKeyIXXRQSLOFLGOSK-UHFFFAOYSA-N
XLogP2.68
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.68
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-(4-methylcyclohexyl)-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-(4-methylcyclohexyl)-2,1,3-benzoselenadiazol-4-amine (CID 43715874) is N-(4-methylcyclohexyl)-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-(4-methylcyclohexyl)-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-(4-methylcyclohexyl)-2,1,3-benzoselenadiazol-4-amine is CC1CCC(Nc2cccc3n[se]nc23)CC1.
What is the InChIKey of N-(4-methylcyclohexyl)-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is IXXRQSLOFLGOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3Se/c1-9-5-7-10(8-6-9)14-11-3-2-4-12-13(11)16-17-15-12/h2-4,9-10,14H,5-8H2,1H3.
What are the key properties of N-(4-methylcyclohexyl)-2,1,3-benzoselenadiazol-4-amine?
N-(4-methylcyclohexyl)-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 294.26 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 43715874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).