CID 139125041

C12H21N2Se — CID 139125041

IUPAC—
SMILESC[C@@H]1CCCN1/C([Se])=N/C1CCCCC1
InChIInChI=1S/C12H21N2Se/c1-10-6-5-9-14(10)12(15)13-11-7-3-2-4-8-11/h10-11H,2-9H2,1H3/b13-12-/t10-/m1/s1
InChIKeyBSRJICNZBOWTNY-JBEXSADBSA-N
MW272.27 g/mol
LogP2.33
Rot. Bonds1

About CID 139125041

CID 139125041 (PubChem CID 139125041) has the molecular formula C12H21N2Se and a molecular weight of 272.27 g/mol.

Molecular Properties

Compound NameCID 139125041
PubChem CID139125041
Molecular FormulaC12H21N2Se
Molecular Weight272.27 g/mol
Exact Mass273.09
IUPAC Name—
SMILESC[C@@H]1CCCN1/C([Se])=N/C1CCCCC1
InChIInChI=1S/C12H21N2Se/c1-10-6-5-9-14(10)12(15)13-11-7-3-2-4-8-11/h10-11H,2-9H2,1H3/b13-12-/t10-/m1/s1
InChIKeyBSRJICNZBOWTNY-JBEXSADBSA-N
XLogP2.33
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139125041?
The IUPAC name of CID 139125041 (CID 139125041) is not available.
What is the SMILES notation for CID 139125041?
The canonical SMILES for CID 139125041 is C[C@@H]1CCCN1/C([Se])=N/C1CCCCC1.
What is the InChIKey of CID 139125041?
The InChIKey is BSRJICNZBOWTNY-JBEXSADBSA-N. The full InChI is InChI=1S/C12H21N2Se/c1-10-6-5-9-14(10)12(15)13-11-7-3-2-4-8-11/h10-11H,2-9H2,1H3/b13-12-/t10-/m1/s1.
What are the key properties of CID 139125041?
CID 139125041 has a molecular weight of 272.27 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139125041 is sourced from PubChem (CID 139125041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).