2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid

C12H8ClFN2O4 — CID 67910802

IUPAC2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid
SMILESCc1cc(=O)n(-c2cc(C(=O)O)c(Cl)cc2F)c(=O)[nH]1
InChIInChI=1S/C12H8ClFN2O4/c1-5-2-10(17)16(12(20)15-5)9-3-6(11(18)19)7(13)4-8(9)14/h2-4H,1H3,(H,15,20)(H,18,19)
InChIKeyIUFFHNAGAUJMPF-UHFFFAOYSA-N
MW298.66 g/mol
LogP1.32
Rot. Bonds2

About 2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid

2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid (PubChem CID 67910802) has the molecular formula C12H8ClFN2O4 and a molecular weight of 298.66 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid
PubChem CID67910802
Molecular FormulaC12H8ClFN2O4
Molecular Weight298.66 g/mol
Exact Mass298.02
IUPAC Name2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid
SMILESCc1cc(=O)n(-c2cc(C(=O)O)c(Cl)cc2F)c(=O)[nH]1
InChIInChI=1S/C12H8ClFN2O4/c1-5-2-10(17)16(12(20)15-5)9-3-6(11(18)19)7(13)4-8(9)14/h2-4H,1H3,(H,15,20)(H,18,19)
InChIKeyIUFFHNAGAUJMPF-UHFFFAOYSA-N
XLogP1.32
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid?
The IUPAC name of 2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid (CID 67910802) is 2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid.
What is the SMILES notation for 2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid?
The canonical SMILES for 2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid is Cc1cc(=O)n(-c2cc(C(=O)O)c(Cl)cc2F)c(=O)[nH]1.
What is the InChIKey of 2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid?
The InChIKey is IUFFHNAGAUJMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O4/c1-5-2-10(17)16(12(20)15-5)9-3-6(11(18)19)7(13)4-8(9)14/h2-4H,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid?
2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid has a molecular weight of 298.66 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid is sourced from PubChem (CID 67910802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).