5-hydrazinyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C11H14N4O2S — CID 826360

IUPAC5-hydrazinyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC1(C)Cc2c(sc3nc(NN)[nH]c(=O)c23)CO1
InChIInChI=1S/C11H14N4O2S/c1-11(2)3-5-6(4-17-11)18-9-7(5)8(16)13-10(14-9)15-12/h3-4,12H2,1-2H3,(H2,13,14,15,16)
InChIKeyDMQFYJAOKWMKGM-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.12
Rot. Bonds1

About 5-hydrazinyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-hydrazinyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 826360) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 5-hydrazinyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-hydrazinyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID826360
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name5-hydrazinyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC1(C)Cc2c(sc3nc(NN)[nH]c(=O)c23)CO1
InChIInChI=1S/C11H14N4O2S/c1-11(2)3-5-6(4-17-11)18-9-7(5)8(16)13-10(14-9)15-12/h3-4,12H2,1-2H3,(H2,13,14,15,16)
InChIKeyDMQFYJAOKWMKGM-UHFFFAOYSA-N
XLogP1.12
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-hydrazinyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-hydrazinyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-hydrazinyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 826360) is 5-hydrazinyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-hydrazinyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-hydrazinyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CC1(C)Cc2c(sc3nc(NN)[nH]c(=O)c23)CO1.
What is the InChIKey of 5-hydrazinyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is DMQFYJAOKWMKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-11(2)3-5-6(4-17-11)18-9-7(5)8(16)13-10(14-9)15-12/h3-4,12H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 5-hydrazinyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-hydrazinyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 266.33 g/mol, XLogP of 1.12, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydrazinyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 826360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).