2-chloro-5-[2,4-dioxo-6-(trichloromethyl)-1H-pyrimidin-3-yl]benzoic acid

C12H6Cl4N2O4 — CID 67808649

IUPAC2-chloro-5-[2,4-dioxo-6-(trichloromethyl)-1H-pyrimidin-3-yl]benzoic acid
SMILESO=C(O)c1cc(-n2c(=O)cc(C(Cl)(Cl)Cl)[nH]c2=O)ccc1Cl
InChIInChI=1S/C12H6Cl4N2O4/c13-7-2-1-5(3-6(7)10(20)21)18-9(19)4-8(12(14,15)16)17-11(18)22/h1-4H,(H,17,22)(H,20,21)
InChIKeyAMGZVFHMEHGSRK-UHFFFAOYSA-N
MW384.00 g/mol
LogP2.70
Rot. Bonds2

About 2-chloro-5-[2,4-dioxo-6-(trichloromethyl)-1H-pyrimidin-3-yl]benzoic acid

2-chloro-5-[2,4-dioxo-6-(trichloromethyl)-1H-pyrimidin-3-yl]benzoic acid (PubChem CID 67808649) has the molecular formula C12H6Cl4N2O4 and a molecular weight of 384.00 g/mol. Its IUPAC name is 2-chloro-5-[2,4-dioxo-6-(trichloromethyl)-1H-pyrimidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2,4-dioxo-6-(trichloromethyl)-1H-pyrimidin-3-yl]benzoic acid
PubChem CID67808649
Molecular FormulaC12H6Cl4N2O4
Molecular Weight384.00 g/mol
Exact Mass381.91
IUPAC Name2-chloro-5-[2,4-dioxo-6-(trichloromethyl)-1H-pyrimidin-3-yl]benzoic acid
SMILESO=C(O)c1cc(-n2c(=O)cc(C(Cl)(Cl)Cl)[nH]c2=O)ccc1Cl
InChIInChI=1S/C12H6Cl4N2O4/c13-7-2-1-5(3-6(7)10(20)21)18-9(19)4-8(12(14,15)16)17-11(18)22/h1-4H,(H,17,22)(H,20,21)
InChIKeyAMGZVFHMEHGSRK-UHFFFAOYSA-N
XLogP2.70
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.00
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2,4-dioxo-6-(trichloromethyl)-1H-pyrimidin-3-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[2,4-dioxo-6-(trichloromethyl)-1H-pyrimidin-3-yl]benzoic acid (CID 67808649) is 2-chloro-5-[2,4-dioxo-6-(trichloromethyl)-1H-pyrimidin-3-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2,4-dioxo-6-(trichloromethyl)-1H-pyrimidin-3-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[2,4-dioxo-6-(trichloromethyl)-1H-pyrimidin-3-yl]benzoic acid is O=C(O)c1cc(-n2c(=O)cc(C(Cl)(Cl)Cl)[nH]c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-5-[2,4-dioxo-6-(trichloromethyl)-1H-pyrimidin-3-yl]benzoic acid?
The InChIKey is AMGZVFHMEHGSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl4N2O4/c13-7-2-1-5(3-6(7)10(20)21)18-9(19)4-8(12(14,15)16)17-11(18)22/h1-4H,(H,17,22)(H,20,21).
What are the key properties of 2-chloro-5-[2,4-dioxo-6-(trichloromethyl)-1H-pyrimidin-3-yl]benzoic acid?
2-chloro-5-[2,4-dioxo-6-(trichloromethyl)-1H-pyrimidin-3-yl]benzoic acid has a molecular weight of 384.00 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2,4-dioxo-6-(trichloromethyl)-1H-pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 67808649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).