1-[4-[chloro-(4-chlorophenyl)-cyanomethyl]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid

C19H11Cl2N3O4 — CID 19830045

IUPAC1-[4-[chloro-(4-chlorophenyl)-cyanomethyl]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESN#CC(Cl)(c1ccc(Cl)cc1)c1ccc(-n2cc(C(=O)O)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C19H11Cl2N3O4/c20-13-5-1-11(2-6-13)19(21,10-22)12-3-7-14(8-4-12)24-9-15(17(26)27)16(25)23-18(24)28/h1-9H,(H,26,27)(H,23,25,28)
InChIKeyIJAFYJAMMXGVPS-UHFFFAOYSA-N
MW416.22 g/mol
LogP2.88
Rot. Bonds4

About 1-[4-[chloro-(4-chlorophenyl)-cyanomethyl]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid

1-[4-[chloro-(4-chlorophenyl)-cyanomethyl]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 19830045) has the molecular formula C19H11Cl2N3O4 and a molecular weight of 416.22 g/mol. Its IUPAC name is 1-[4-[chloro-(4-chlorophenyl)-cyanomethyl]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-[chloro-(4-chlorophenyl)-cyanomethyl]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID19830045
Molecular FormulaC19H11Cl2N3O4
Molecular Weight416.22 g/mol
Exact Mass415.01
IUPAC Name1-[4-[chloro-(4-chlorophenyl)-cyanomethyl]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESN#CC(Cl)(c1ccc(Cl)cc1)c1ccc(-n2cc(C(=O)O)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C19H11Cl2N3O4/c20-13-5-1-11(2-6-13)19(21,10-22)12-3-7-14(8-4-12)24-9-15(17(26)27)16(25)23-18(24)28/h1-9H,(H,26,27)(H,23,25,28)
InChIKeyIJAFYJAMMXGVPS-UHFFFAOYSA-N
XLogP2.88
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[4-[chloro-(4-chlorophenyl)-cyanomethyl]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-[4-[chloro-(4-chlorophenyl)-cyanomethyl]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 19830045) is 1-[4-[chloro-(4-chlorophenyl)-cyanomethyl]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[4-[chloro-(4-chlorophenyl)-cyanomethyl]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[4-[chloro-(4-chlorophenyl)-cyanomethyl]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid is N#CC(Cl)(c1ccc(Cl)cc1)c1ccc(-n2cc(C(=O)O)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-[4-[chloro-(4-chlorophenyl)-cyanomethyl]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is IJAFYJAMMXGVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N3O4/c20-13-5-1-11(2-6-13)19(21,10-22)12-3-7-14(8-4-12)24-9-15(17(26)27)16(25)23-18(24)28/h1-9H,(H,26,27)(H,23,25,28).
What are the key properties of 1-[4-[chloro-(4-chlorophenyl)-cyanomethyl]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-[4-[chloro-(4-chlorophenyl)-cyanomethyl]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 416.22 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[chloro-(4-chlorophenyl)-cyanomethyl]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 19830045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).