3,5-difluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid

C12H12F2N2O3 — CID 63607838

IUPAC3,5-difluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid
SMILESCC1C(=O)NCCN1c1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C12H12F2N2O3/c1-6-11(17)15-2-3-16(6)10-8(13)4-7(12(18)19)5-9(10)14/h4-6H,2-3H2,1H3,(H,15,17)(H,18,19)
InChIKeyYQOWNOJXKVTXKK-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.99
Rot. Bonds2

About 3,5-difluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid

3,5-difluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid (PubChem CID 63607838) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.24 g/mol. Its IUPAC name is 3,5-difluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid
PubChem CID63607838
Molecular FormulaC12H12F2N2O3
Molecular Weight270.24 g/mol
Exact Mass270.08
IUPAC Name3,5-difluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid
SMILESCC1C(=O)NCCN1c1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C12H12F2N2O3/c1-6-11(17)15-2-3-16(6)10-8(13)4-7(12(18)19)5-9(10)14/h4-6H,2-3H2,1H3,(H,15,17)(H,18,19)
InChIKeyYQOWNOJXKVTXKK-UHFFFAOYSA-N
XLogP0.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid (CID 63607838) is 3,5-difluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid is CC1C(=O)NCCN1c1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 3,5-difluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid?
The InChIKey is YQOWNOJXKVTXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c1-6-11(17)15-2-3-16(6)10-8(13)4-7(12(18)19)5-9(10)14/h4-6H,2-3H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3,5-difluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid?
3,5-difluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid has a molecular weight of 270.24 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid is sourced from PubChem (CID 63607838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).