3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C12H8Cl2N2O4 — CID 11141574

IUPAC3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc(=O)n(Cc2cccc(Cl)c2Cl)c(=O)[nH]1
InChIInChI=1S/C12H8Cl2N2O4/c13-7-3-1-2-6(10(7)14)5-16-9(17)4-8(11(18)19)15-12(16)20/h1-4H,5H2,(H,15,20)(H,18,19)
InChIKeyLWXHTLGVPIPXTK-UHFFFAOYSA-N
MW315.11 g/mol
LogP1.59
Rot. Bonds3

About 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 11141574) has the molecular formula C12H8Cl2N2O4 and a molecular weight of 315.11 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID11141574
Molecular FormulaC12H8Cl2N2O4
Molecular Weight315.11 g/mol
Exact Mass313.99
IUPAC Name3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc(=O)n(Cc2cccc(Cl)c2Cl)c(=O)[nH]1
InChIInChI=1S/C12H8Cl2N2O4/c13-7-3-1-2-6(10(7)14)5-16-9(17)4-8(11(18)19)15-12(16)20/h1-4H,5H2,(H,15,20)(H,18,19)
InChIKeyLWXHTLGVPIPXTK-UHFFFAOYSA-N
XLogP1.59
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 11141574) is 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is O=C(O)c1cc(=O)n(Cc2cccc(Cl)c2Cl)c(=O)[nH]1.
What is the InChIKey of 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is LWXHTLGVPIPXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O4/c13-7-3-1-2-6(10(7)14)5-16-9(17)4-8(11(18)19)15-12(16)20/h1-4H,5H2,(H,15,20)(H,18,19).
What are the key properties of 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 315.11 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 11141574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).