1-cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole

C14H16N6O4Se — CID 90683071

IUPAC1-cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole
SMILESO=[N+]([O-])c1cc(C[Se]c2nnnn2C2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N6O4Se/c21-19(22)12-6-10(7-13(8-12)20(23)24)9-25-14-15-16-17-18(14)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2
InChIKeyJWBWMFKSHGCSEW-UHFFFAOYSA-N
MW411.28 g/mol
LogP1.52
Rot. Bonds6

About 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole

1-cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole (PubChem CID 90683071) has the molecular formula C14H16N6O4Se and a molecular weight of 411.28 g/mol. Its IUPAC name is 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole.

Molecular Properties

Compound Name1-cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole
PubChem CID90683071
Molecular FormulaC14H16N6O4Se
Molecular Weight411.28 g/mol
Exact Mass412.04
IUPAC Name1-cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole
SMILESO=[N+]([O-])c1cc(C[Se]c2nnnn2C2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N6O4Se/c21-19(22)12-6-10(7-13(8-12)20(23)24)9-25-14-15-16-17-18(14)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2
InChIKeyJWBWMFKSHGCSEW-UHFFFAOYSA-N
XLogP1.52
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole?
The IUPAC name of 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole (CID 90683071) is 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole.
What is the SMILES notation for 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole?
The canonical SMILES for 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole is O=[N+]([O-])c1cc(C[Se]c2nnnn2C2CCCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole?
The InChIKey is JWBWMFKSHGCSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O4Se/c21-19(22)12-6-10(7-13(8-12)20(23)24)9-25-14-15-16-17-18(14)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2.
What are the key properties of 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole?
1-cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole has a molecular weight of 411.28 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole is sourced from PubChem (CID 90683071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).