2-methoxy-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one

C13H7F3N2O4S — CID 169095287

IUPAC2-methoxy-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one
SMILESCOc1ncc2c(n1)C(=O)c1cc(S(=O)(=O)C(F)(F)F)ccc1-2
InChIInChI=1S/C13H7F3N2O4S/c1-22-12-17-5-9-7-3-2-6(23(20,21)13(14,15)16)4-8(7)11(19)10(9)18-12/h2-5H,1H3
InChIKeyKFSIFYWVPOAOPC-UHFFFAOYSA-N
MW344.27 g/mol
LogP1.99
Rot. Bonds2

About 2-methoxy-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one

2-methoxy-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one (PubChem CID 169095287) has the molecular formula C13H7F3N2O4S and a molecular weight of 344.27 g/mol. Its IUPAC name is 2-methoxy-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one.

Molecular Properties

Compound Name2-methoxy-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one
PubChem CID169095287
Molecular FormulaC13H7F3N2O4S
Molecular Weight344.27 g/mol
Exact Mass344.01
IUPAC Name2-methoxy-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one
SMILESCOc1ncc2c(n1)C(=O)c1cc(S(=O)(=O)C(F)(F)F)ccc1-2
InChIInChI=1S/C13H7F3N2O4S/c1-22-12-17-5-9-7-3-2-6(23(20,21)13(14,15)16)4-8(7)11(19)10(9)18-12/h2-5H,1H3
InChIKeyKFSIFYWVPOAOPC-UHFFFAOYSA-N
XLogP1.99
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one?
The IUPAC name of 2-methoxy-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one (CID 169095287) is 2-methoxy-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one.
What is the SMILES notation for 2-methoxy-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one?
The canonical SMILES for 2-methoxy-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one is COc1ncc2c(n1)C(=O)c1cc(S(=O)(=O)C(F)(F)F)ccc1-2.
What is the InChIKey of 2-methoxy-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one?
The InChIKey is KFSIFYWVPOAOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O4S/c1-22-12-17-5-9-7-3-2-6(23(20,21)13(14,15)16)4-8(7)11(19)10(9)18-12/h2-5H,1H3.
What are the key properties of 2-methoxy-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one?
2-methoxy-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one has a molecular weight of 344.27 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-7-(trifluoromethylsulfonyl)indeno[2,1-d]pyrimidin-9-one is sourced from PubChem (CID 169095287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).