5-(3-chlorophenyl)pyrimidine-4-carboxylic acid

C11H7ClN2O2 — CID 105495430

IUPAC5-(3-chlorophenyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ncncc1-c1cccc(Cl)c1
InChIInChI=1S/C11H7ClN2O2/c12-8-3-1-2-7(4-8)9-5-13-6-14-10(9)11(15)16/h1-6H,(H,15,16)
InChIKeyBRANAMOQADJPIK-UHFFFAOYSA-N
MW234.64 g/mol
LogP2.50
Rot. Bonds2

About 5-(3-chlorophenyl)pyrimidine-4-carboxylic acid

5-(3-chlorophenyl)pyrimidine-4-carboxylic acid (PubChem CID 105495430) has the molecular formula C11H7ClN2O2 and a molecular weight of 234.64 g/mol. Its IUPAC name is 5-(3-chlorophenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)pyrimidine-4-carboxylic acid
PubChem CID105495430
Molecular FormulaC11H7ClN2O2
Molecular Weight234.64 g/mol
Exact Mass234.02
IUPAC Name5-(3-chlorophenyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ncncc1-c1cccc(Cl)c1
InChIInChI=1S/C11H7ClN2O2/c12-8-3-1-2-7(4-8)9-5-13-6-14-10(9)11(15)16/h1-6H,(H,15,16)
InChIKeyBRANAMOQADJPIK-UHFFFAOYSA-N
XLogP2.50
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.64
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-(3-chlorophenyl)pyrimidine-4-carboxylic acid (CID 105495430) is 5-(3-chlorophenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(3-chlorophenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(3-chlorophenyl)pyrimidine-4-carboxylic acid is O=C(O)c1ncncc1-c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)pyrimidine-4-carboxylic acid?
The InChIKey is BRANAMOQADJPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2/c12-8-3-1-2-7(4-8)9-5-13-6-14-10(9)11(15)16/h1-6H,(H,15,16).
What are the key properties of 5-(3-chlorophenyl)pyrimidine-4-carboxylic acid?
5-(3-chlorophenyl)pyrimidine-4-carboxylic acid has a molecular weight of 234.64 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 105495430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).