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

C12H15N3Se — CID 64919702

IUPACN-(1-cyclopropylpropyl)-2,1,3-benzoselenadiazol-4-amine
SMILESCCC(Nc1cccc2n[se]nc12)C1CC1
InChIInChI=1S/C12H15N3Se/c1-2-9(8-6-7-8)13-10-4-3-5-11-12(10)15-16-14-11/h3-5,8-9,13H,2,6-7H2,1H3
InChIKeyOEYURHFHXUMSAE-UHFFFAOYSA-N
MW280.23 g/mol
LogP2.29
Rot. Bonds4

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

N-(1-cyclopropylpropyl)-2,1,3-benzoselenadiazol-4-amine (PubChem CID 64919702) has the molecular formula C12H15N3Se and a molecular weight of 280.23 g/mol. Its IUPAC name is N-(1-cyclopropylpropyl)-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-(1-cyclopropylpropyl)-2,1,3-benzoselenadiazol-4-amine
PubChem CID64919702
Molecular FormulaC12H15N3Se
Molecular Weight280.23 g/mol
Exact Mass281.04
IUPAC NameN-(1-cyclopropylpropyl)-2,1,3-benzoselenadiazol-4-amine
SMILESCCC(Nc1cccc2n[se]nc12)C1CC1
InChIInChI=1S/C12H15N3Se/c1-2-9(8-6-7-8)13-10-4-3-5-11-12(10)15-16-14-11/h3-5,8-9,13H,2,6-7H2,1H3
InChIKeyOEYURHFHXUMSAE-UHFFFAOYSA-N
XLogP2.29
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 52.29
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-(1-cyclopropylpropyl)-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-(1-cyclopropylpropyl)-2,1,3-benzoselenadiazol-4-amine (CID 64919702) is N-(1-cyclopropylpropyl)-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-(1-cyclopropylpropyl)-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-(1-cyclopropylpropyl)-2,1,3-benzoselenadiazol-4-amine is CCC(Nc1cccc2n[se]nc12)C1CC1.
What is the InChIKey of N-(1-cyclopropylpropyl)-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is OEYURHFHXUMSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3Se/c1-2-9(8-6-7-8)13-10-4-3-5-11-12(10)15-16-14-11/h3-5,8-9,13H,2,6-7H2,1H3.
What are the key properties of N-(1-cyclopropylpropyl)-2,1,3-benzoselenadiazol-4-amine?
N-(1-cyclopropylpropyl)-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 280.23 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylpropyl)-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 64919702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).