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

C10H8F2N2O3 — CID 71186917

IUPAC2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetic acid
SMILESO=C(O)Cn1nc2c(c1C(F)F)C1CC1C2=O
InChIInChI=1S/C10H8F2N2O3/c11-10(12)8-6-3-1-4(3)9(17)7(6)13-14(8)2-5(15)16/h3-4,10H,1-2H2,(H,15,16)
InChIKeyUKAFEWSEKCWTCN-UHFFFAOYSA-N
MW242.18 g/mol
LogP1.21
Rot. Bonds3

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

2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetic acid (PubChem CID 71186917) has the molecular formula C10H8F2N2O3 and a molecular weight of 242.18 g/mol. Its IUPAC name is 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetic acid
PubChem CID71186917
Molecular FormulaC10H8F2N2O3
Molecular Weight242.18 g/mol
Exact Mass242.05
IUPAC Name2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetic acid
SMILESO=C(O)Cn1nc2c(c1C(F)F)C1CC1C2=O
InChIInChI=1S/C10H8F2N2O3/c11-10(12)8-6-3-1-4(3)9(17)7(6)13-14(8)2-5(15)16/h3-4,10H,1-2H2,(H,15,16)
InChIKeyUKAFEWSEKCWTCN-UHFFFAOYSA-N
XLogP1.21
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetic acid?
The IUPAC name of 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetic acid (CID 71186917) is 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetic acid.
What is the SMILES notation for 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetic acid?
The canonical SMILES for 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetic acid is O=C(O)Cn1nc2c(c1C(F)F)C1CC1C2=O.
What is the InChIKey of 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetic acid?
The InChIKey is UKAFEWSEKCWTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O3/c11-10(12)8-6-3-1-4(3)9(17)7(6)13-14(8)2-5(15)16/h3-4,10H,1-2H2,(H,15,16).
What are the key properties of 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetic acid?
2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetic acid has a molecular weight of 242.18 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetic acid is sourced from PubChem (CID 71186917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).