5-[(4-nitrophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

C18H16N4O2S — CID 1301930

IUPAC5-[(4-nitrophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1ccc([N+](=O)[O-])cc1)C1CCN2CC1
InChIInChI=1S/C18H16N4O2S/c19-10-14-9-16-17(13-5-7-21(16)8-6-13)20-18(14)25-11-12-1-3-15(4-2-12)22(23)24/h1-4,9,13H,5-8,11H2
InChIKeyUIWDHHHHRYVGIP-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.85
Rot. Bonds4

About 5-[(4-nitrophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

5-[(4-nitrophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (PubChem CID 1301930) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-nitrophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
PubChem CID1301930
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name5-[(4-nitrophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1ccc([N+](=O)[O-])cc1)C1CCN2CC1
InChIInChI=1S/C18H16N4O2S/c19-10-14-9-16-17(13-5-7-21(16)8-6-13)20-18(14)25-11-12-1-3-15(4-2-12)22(23)24/h1-4,9,13H,5-8,11H2
InChIKeyUIWDHHHHRYVGIP-UHFFFAOYSA-N
XLogP3.85
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The IUPAC name of 5-[(4-nitrophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (CID 1301930) is 5-[(4-nitrophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.
What is the SMILES notation for 5-[(4-nitrophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The canonical SMILES for 5-[(4-nitrophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is N#Cc1cc2c(nc1SCc1ccc([N+](=O)[O-])cc1)C1CCN2CC1.
What is the InChIKey of 5-[(4-nitrophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The InChIKey is UIWDHHHHRYVGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c19-10-14-9-16-17(13-5-7-21(16)8-6-13)20-18(14)25-11-12-1-3-15(4-2-12)22(23)24/h1-4,9,13H,5-8,11H2.
What are the key properties of 5-[(4-nitrophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
5-[(4-nitrophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile has a molecular weight of 352.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is sourced from PubChem (CID 1301930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).