9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one

C11H12F2N2O — CID 90162102

IUPAC9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
SMILESCC(C)n1nc2c(c1C(F)F)C1CC1C2=O
InChIInChI=1S/C11H12F2N2O/c1-4(2)15-9(11(12)13)7-5-3-6(5)10(16)8(7)14-15/h4-6,11H,3H2,1-2H3
InChIKeyIDAMEPQQANOYNE-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.70
Rot. Bonds2

About 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one

9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one (PubChem CID 90162102) has the molecular formula C11H12F2N2O and a molecular weight of 226.23 g/mol. Its IUPAC name is 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one.

Molecular Properties

Compound Name9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
PubChem CID90162102
Molecular FormulaC11H12F2N2O
Molecular Weight226.23 g/mol
Exact Mass226.09
IUPAC Name9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
SMILESCC(C)n1nc2c(c1C(F)F)C1CC1C2=O
InChIInChI=1S/C11H12F2N2O/c1-4(2)15-9(11(12)13)7-5-3-6(5)10(16)8(7)14-15/h4-6,11H,3H2,1-2H3
InChIKeyIDAMEPQQANOYNE-UHFFFAOYSA-N
XLogP2.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-oxo-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetic acid
CID 71186722
ethyl 2-(5-oxo-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetate
CID 71186946
Ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate
CID 71186738
2-[9-(Difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetic acid
CID 71186917
Ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate
CID 71187049
2-[5-Oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid
CID 71187065
2-[5-Oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetic acid
CID 71187577
Ethyl 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate
CID 71204580
Ethyl 2-(3-(difluoromethyl)-5-oxo-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetate
CID 71204584
9-Propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-5-one
CID 71204638
2-[(2R)-5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid
CID 71204645
1-Propan-2-yl-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4-one
CID 83861259

Frequently Asked Questions

What is the IUPAC name of 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one?
The IUPAC name of 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one (CID 90162102) is 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one.
What is the SMILES notation for 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one?
The canonical SMILES for 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one is CC(C)n1nc2c(c1C(F)F)C1CC1C2=O.
What is the InChIKey of 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one?
The InChIKey is IDAMEPQQANOYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O/c1-4(2)15-9(11(12)13)7-5-3-6(5)10(16)8(7)14-15/h4-6,11H,3H2,1-2H3.
What are the key properties of 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one?
9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one has a molecular weight of 226.23 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one is sourced from PubChem (CID 90162102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).