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

C9H8F2N2O — CID 90167680

IUPAC9-(difluoromethyl)-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
SMILESCn1nc(C(F)F)c2c1C(=O)C1CC21
InChIInChI=1S/C9H8F2N2O/c1-13-7-5(6(12-13)9(10)11)3-2-4(3)8(7)14/h3-4,9H,2H2,1H3
InChIKeyGHFVSGRDGUJZIR-UHFFFAOYSA-N
MW198.17 g/mol
LogP1.66
Rot. Bonds1

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

9-(difluoromethyl)-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one (PubChem CID 90167680) has the molecular formula C9H8F2N2O and a molecular weight of 198.17 g/mol. Its IUPAC name is 9-(difluoromethyl)-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one.

Molecular Properties

Compound Name9-(difluoromethyl)-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
PubChem CID90167680
Molecular FormulaC9H8F2N2O
Molecular Weight198.17 g/mol
Exact Mass198.06
IUPAC Name9-(difluoromethyl)-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
SMILESCn1nc(C(F)F)c2c1C(=O)C1CC21
InChIInChI=1S/C9H8F2N2O/c1-13-7-5(6(12-13)9(10)11)3-2-4(3)8(7)14/h3-4,9H,2H2,1H3
InChIKeyGHFVSGRDGUJZIR-UHFFFAOYSA-N
XLogP1.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.66
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
9-(Difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
CID 90162102

Frequently Asked Questions

What is the IUPAC name of 9-(difluoromethyl)-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
The IUPAC name of 9-(difluoromethyl)-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one (CID 90167680) is 9-(difluoromethyl)-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one.
What is the SMILES notation for 9-(difluoromethyl)-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
The canonical SMILES for 9-(difluoromethyl)-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one is Cn1nc(C(F)F)c2c1C(=O)C1CC21.
What is the InChIKey of 9-(difluoromethyl)-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
The InChIKey is GHFVSGRDGUJZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O/c1-13-7-5(6(12-13)9(10)11)3-2-4(3)8(7)14/h3-4,9H,2H2,1H3.
What are the key properties of 9-(difluoromethyl)-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
9-(difluoromethyl)-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one has a molecular weight of 198.17 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(difluoromethyl)-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one is sourced from PubChem (CID 90167680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).