methyl N-(6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-10-yl)carbamate

C10H9F2N3O2 — CID 166972227

IUPACmethyl N-(6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-10-yl)carbamate
SMILESCOC(=O)Nc1n[nH]c2c1C1C=CC1C2(F)F
InChIInChI=1S/C10H9F2N3O2/c1-17-9(16)13-8-6-4-2-3-5(4)10(11,12)7(6)14-15-8/h2-5H,1H3,(H2,13,14,15,16)
InChIKeyRZSCMMWBMCQYRX-UHFFFAOYSA-N
MW241.20 g/mol
LogP1.96
Rot. Bonds1

About methyl N-(6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-10-yl)carbamate

methyl N-(6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-10-yl)carbamate (PubChem CID 166972227) has the molecular formula C10H9F2N3O2 and a molecular weight of 241.20 g/mol. Its IUPAC name is methyl N-(6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-10-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-10-yl)carbamate
PubChem CID166972227
Molecular FormulaC10H9F2N3O2
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Namemethyl N-(6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-10-yl)carbamate
SMILESCOC(=O)Nc1n[nH]c2c1C1C=CC1C2(F)F
InChIInChI=1S/C10H9F2N3O2/c1-17-9(16)13-8-6-4-2-3-5(4)10(11,12)7(6)14-15-8/h2-5H,1H3,(H2,13,14,15,16)
InChIKeyRZSCMMWBMCQYRX-UHFFFAOYSA-N
XLogP1.96
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-10-yl)carbamate?
The IUPAC name of methyl N-(6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-10-yl)carbamate (CID 166972227) is methyl N-(6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-10-yl)carbamate.
What is the SMILES notation for methyl N-(6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-10-yl)carbamate?
The canonical SMILES for methyl N-(6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-10-yl)carbamate is COC(=O)Nc1n[nH]c2c1C1C=CC1C2(F)F.
What is the InChIKey of methyl N-(6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-10-yl)carbamate?
The InChIKey is RZSCMMWBMCQYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3O2/c1-17-9(16)13-8-6-4-2-3-5(4)10(11,12)7(6)14-15-8/h2-5H,1H3,(H2,13,14,15,16).
What are the key properties of methyl N-(6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-10-yl)carbamate?
methyl N-(6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-10-yl)carbamate has a molecular weight of 241.20 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-10-yl)carbamate is sourced from PubChem (CID 166972227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).