10-methylsulfonyl-4-nitro-10-azatricyclo[6.3.1.02,7]dodecane

C12H20N2O4S — CID 141202826

IUPAC10-methylsulfonyl-4-nitro-10-azatricyclo[6.3.1.02,7]dodecane
SMILESCS(=O)(=O)N1CC2CC(C1)C1CC([N+](=O)[O-])CCC21
InChIInChI=1S/C12H20N2O4S/c1-19(17,18)13-6-8-4-9(7-13)12-5-10(14(15)16)2-3-11(8)12/h8-12H,2-7H2,1H3
InChIKeyVCZKJOPBMYAFDD-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.96
Rot. Bonds2

About 10-methylsulfonyl-4-nitro-10-azatricyclo[6.3.1.02,7]dodecane

10-methylsulfonyl-4-nitro-10-azatricyclo[6.3.1.02,7]dodecane (PubChem CID 141202826) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 10-methylsulfonyl-4-nitro-10-azatricyclo[6.3.1.02,7]dodecane.

Molecular Properties

Compound Name10-methylsulfonyl-4-nitro-10-azatricyclo[6.3.1.02,7]dodecane
PubChem CID141202826
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name10-methylsulfonyl-4-nitro-10-azatricyclo[6.3.1.02,7]dodecane
SMILESCS(=O)(=O)N1CC2CC(C1)C1CC([N+](=O)[O-])CCC21
InChIInChI=1S/C12H20N2O4S/c1-19(17,18)13-6-8-4-9(7-13)12-5-10(14(15)16)2-3-11(8)12/h8-12H,2-7H2,1H3
InChIKeyVCZKJOPBMYAFDD-UHFFFAOYSA-N
XLogP0.96
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-methylsulfonyl-N-propan-2-ylazetidin-3-amine
CID 130416289
(3S)-1-methylsulfonylpiperidin-3-ol
CID 51698302
(3S)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride
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CID 86801778

Frequently Asked Questions

What is the IUPAC name of 10-methylsulfonyl-4-nitro-10-azatricyclo[6.3.1.02,7]dodecane?
The IUPAC name of 10-methylsulfonyl-4-nitro-10-azatricyclo[6.3.1.02,7]dodecane (CID 141202826) is 10-methylsulfonyl-4-nitro-10-azatricyclo[6.3.1.02,7]dodecane.
What is the SMILES notation for 10-methylsulfonyl-4-nitro-10-azatricyclo[6.3.1.02,7]dodecane?
The canonical SMILES for 10-methylsulfonyl-4-nitro-10-azatricyclo[6.3.1.02,7]dodecane is CS(=O)(=O)N1CC2CC(C1)C1CC([N+](=O)[O-])CCC21.
What is the InChIKey of 10-methylsulfonyl-4-nitro-10-azatricyclo[6.3.1.02,7]dodecane?
The InChIKey is VCZKJOPBMYAFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-19(17,18)13-6-8-4-9(7-13)12-5-10(14(15)16)2-3-11(8)12/h8-12H,2-7H2,1H3.
What are the key properties of 10-methylsulfonyl-4-nitro-10-azatricyclo[6.3.1.02,7]dodecane?
10-methylsulfonyl-4-nitro-10-azatricyclo[6.3.1.02,7]dodecane has a molecular weight of 288.37 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methylsulfonyl-4-nitro-10-azatricyclo[6.3.1.02,7]dodecane is sourced from PubChem (CID 141202826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).