methyl 3-chloro-4-pyridin-2-ylbenzoate

C13H10ClNO2 — CID 91061241

IUPACmethyl 3-chloro-4-pyridin-2-ylbenzoate
SMILESCOC(=O)c1ccc(-c2ccccn2)c(Cl)c1
InChIInChI=1S/C13H10ClNO2/c1-17-13(16)9-5-6-10(11(14)8-9)12-4-2-3-7-15-12/h2-8H,1H3
InChIKeyXRTNKXOULPRULM-UHFFFAOYSA-N
MW247.68 g/mol
LogP3.19
Rot. Bonds2

About methyl 3-chloro-4-pyridin-2-ylbenzoate

methyl 3-chloro-4-pyridin-2-ylbenzoate (PubChem CID 91061241) has the molecular formula C13H10ClNO2 and a molecular weight of 247.68 g/mol. Its IUPAC name is methyl 3-chloro-4-pyridin-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-pyridin-2-ylbenzoate
PubChem CID91061241
Molecular FormulaC13H10ClNO2
Molecular Weight247.68 g/mol
Exact Mass247.04
IUPAC Namemethyl 3-chloro-4-pyridin-2-ylbenzoate
SMILESCOC(=O)c1ccc(-c2ccccn2)c(Cl)c1
InChIInChI=1S/C13H10ClNO2/c1-17-13(16)9-5-6-10(11(14)8-9)12-4-2-3-7-15-12/h2-8H,1H3
InChIKeyXRTNKXOULPRULM-UHFFFAOYSA-N
XLogP3.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-pyridin-2-ylbenzoate?
The IUPAC name of methyl 3-chloro-4-pyridin-2-ylbenzoate (CID 91061241) is methyl 3-chloro-4-pyridin-2-ylbenzoate.
What is the SMILES notation for methyl 3-chloro-4-pyridin-2-ylbenzoate?
The canonical SMILES for methyl 3-chloro-4-pyridin-2-ylbenzoate is COC(=O)c1ccc(-c2ccccn2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-pyridin-2-ylbenzoate?
The InChIKey is XRTNKXOULPRULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2/c1-17-13(16)9-5-6-10(11(14)8-9)12-4-2-3-7-15-12/h2-8H,1H3.
What are the key properties of methyl 3-chloro-4-pyridin-2-ylbenzoate?
methyl 3-chloro-4-pyridin-2-ylbenzoate has a molecular weight of 247.68 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-pyridin-2-ylbenzoate is sourced from PubChem (CID 91061241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).