4-chloro-3-pyrimidin-5-ylbenzoic acid

C11H7ClN2O2 — CID 107989666

IUPAC4-chloro-3-pyrimidin-5-ylbenzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2cncnc2)c1
InChIInChI=1S/C11H7ClN2O2/c12-10-2-1-7(11(15)16)3-9(10)8-4-13-6-14-5-8/h1-6H,(H,15,16)
InChIKeyVQZAQSJWDRDFNI-UHFFFAOYSA-N
MW234.64 g/mol
LogP2.50
Rot. Bonds2

About 4-chloro-3-pyrimidin-5-ylbenzoic acid

4-chloro-3-pyrimidin-5-ylbenzoic acid (PubChem CID 107989666) has the molecular formula C11H7ClN2O2 and a molecular weight of 234.64 g/mol. Its IUPAC name is 4-chloro-3-pyrimidin-5-ylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-pyrimidin-5-ylbenzoic acid
PubChem CID107989666
Molecular FormulaC11H7ClN2O2
Molecular Weight234.64 g/mol
Exact Mass234.02
IUPAC Name4-chloro-3-pyrimidin-5-ylbenzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2cncnc2)c1
InChIInChI=1S/C11H7ClN2O2/c12-10-2-1-7(11(15)16)3-9(10)8-4-13-6-14-5-8/h1-6H,(H,15,16)
InChIKeyVQZAQSJWDRDFNI-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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Related Compounds

4-chloro-3-(1H-pyrazol-4-yl)benzoic acid
CID 177367869
4-chloro-3-(4-propan-2-ylphenyl)benzoic acid
CID 82124138
4-chloro-3-(3-fluoro-4-pyridinyl)benzoic acid
CID 107989864
3,4-dipyridin-3-ylbenzoic acid
CID 46316417
4-chloro-3-(4-methylsulfinylphenyl)benzoic acid
CID 68553754
3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid
CID 68551105
3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid
CID 39233116
4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid
CID 107990138
4-(2-chloro-5-fluorophenyl)benzoic acid
CID 53426192
4-(2-chloro-5-methoxycarbonylphenyl)benzoic acid
CID 53218456
4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid
CID 107989853
3-(3-bromothiophen-2-yl)-4-chlorobenzoic acid
CID 107989805

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-pyrimidin-5-ylbenzoic acid?
The IUPAC name of 4-chloro-3-pyrimidin-5-ylbenzoic acid (CID 107989666) is 4-chloro-3-pyrimidin-5-ylbenzoic acid.
What is the SMILES notation for 4-chloro-3-pyrimidin-5-ylbenzoic acid?
The canonical SMILES for 4-chloro-3-pyrimidin-5-ylbenzoic acid is O=C(O)c1ccc(Cl)c(-c2cncnc2)c1.
What is the InChIKey of 4-chloro-3-pyrimidin-5-ylbenzoic acid?
The InChIKey is VQZAQSJWDRDFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2/c12-10-2-1-7(11(15)16)3-9(10)8-4-13-6-14-5-8/h1-6H,(H,15,16).
What are the key properties of 4-chloro-3-pyrimidin-5-ylbenzoic acid?
4-chloro-3-pyrimidin-5-ylbenzoic 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-chloro-3-pyrimidin-5-ylbenzoic acid is sourced from PubChem (CID 107989666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).