9-(difluoromethyl)-8-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one

C10H10F2N2O — CID 118357693

IUPAC9-(difluoromethyl)-8-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
SMILESCCn1nc2c(c1C(F)F)C1CC1C2=O
InChIInChI=1S/C10H10F2N2O/c1-2-14-8(10(11)12)6-4-3-5(4)9(15)7(6)13-14/h4-5,10H,2-3H2,1H3
InChIKeyXRJVRABYENEQQZ-UHFFFAOYSA-N
MW212.20 g/mol
LogP2.14
Rot. Bonds2

About 9-(difluoromethyl)-8-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one

9-(difluoromethyl)-8-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one (PubChem CID 118357693) has the molecular formula C10H10F2N2O and a molecular weight of 212.20 g/mol. Its IUPAC name is 9-(difluoromethyl)-8-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one.

Molecular Properties

Compound Name9-(difluoromethyl)-8-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
PubChem CID118357693
Molecular FormulaC10H10F2N2O
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name9-(difluoromethyl)-8-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
SMILESCCn1nc2c(c1C(F)F)C1CC1C2=O
InChIInChI=1S/C10H10F2N2O/c1-2-14-8(10(11)12)6-4-3-5(4)9(15)7(6)13-14/h4-5,10H,2-3H2,1H3
InChIKeyXRJVRABYENEQQZ-UHFFFAOYSA-N
XLogP2.14
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(difluoromethyl)-8-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one?
The IUPAC name of 9-(difluoromethyl)-8-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one (CID 118357693) is 9-(difluoromethyl)-8-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one.
What is the SMILES notation for 9-(difluoromethyl)-8-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one?
The canonical SMILES for 9-(difluoromethyl)-8-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one is CCn1nc2c(c1C(F)F)C1CC1C2=O.
What is the InChIKey of 9-(difluoromethyl)-8-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one?
The InChIKey is XRJVRABYENEQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O/c1-2-14-8(10(11)12)6-4-3-5(4)9(15)7(6)13-14/h4-5,10H,2-3H2,1H3.
What are the key properties of 9-(difluoromethyl)-8-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one?
9-(difluoromethyl)-8-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one has a molecular weight of 212.20 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(difluoromethyl)-8-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one is sourced from PubChem (CID 118357693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).