4-(2-chloropyrimidin-4-yl)benzoic acid

C11H7ClN2O2 — CID 18617455

IUPAC4-(2-chloropyrimidin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(Cl)n2)cc1
InChIInChI=1S/C11H7ClN2O2/c12-11-13-6-5-9(14-11)7-1-3-8(4-2-7)10(15)16/h1-6H,(H,15,16)
InChIKeyPIFZVVITMGNVMA-UHFFFAOYSA-N
MW234.64 g/mol
LogP2.50
Rot. Bonds2

About 4-(2-chloropyrimidin-4-yl)benzoic acid

4-(2-chloropyrimidin-4-yl)benzoic acid (PubChem CID 18617455) has the molecular formula C11H7ClN2O2 and a molecular weight of 234.64 g/mol. Its IUPAC name is 4-(2-chloropyrimidin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-chloropyrimidin-4-yl)benzoic acid
PubChem CID18617455
Molecular FormulaC11H7ClN2O2
Molecular Weight234.64 g/mol
Exact Mass234.02
IUPAC Name4-(2-chloropyrimidin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(Cl)n2)cc1
InChIInChI=1S/C11H7ClN2O2/c12-11-13-6-5-9(14-11)7-1-3-8(4-2-7)10(15)16/h1-6H,(H,15,16)
InChIKeyPIFZVVITMGNVMA-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 4-(2-chloropyrimidin-4-yl)benzoic acid?
The IUPAC name of 4-(2-chloropyrimidin-4-yl)benzoic acid (CID 18617455) is 4-(2-chloropyrimidin-4-yl)benzoic acid.
What is the SMILES notation for 4-(2-chloropyrimidin-4-yl)benzoic acid?
The canonical SMILES for 4-(2-chloropyrimidin-4-yl)benzoic acid is O=C(O)c1ccc(-c2ccnc(Cl)n2)cc1.
What is the InChIKey of 4-(2-chloropyrimidin-4-yl)benzoic acid?
The InChIKey is PIFZVVITMGNVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2/c12-11-13-6-5-9(14-11)7-1-3-8(4-2-7)10(15)16/h1-6H,(H,15,16).
What are the key properties of 4-(2-chloropyrimidin-4-yl)benzoic acid?
4-(2-chloropyrimidin-4-yl)benzoic 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 4-(2-chloropyrimidin-4-yl)benzoic acid is sourced from PubChem (CID 18617455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).