methyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate

C14H12ClNO2 — CID 58818175

IUPACmethyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C)nc2)ccc1Cl
InChIInChI=1S/C14H12ClNO2/c1-9-3-4-11(8-16-9)10-5-6-13(15)12(7-10)14(17)18-2/h3-8H,1-2H3
InChIKeyBPFGTGRCPBEKFP-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.50
Rot. Bonds2

About methyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate

methyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate (PubChem CID 58818175) has the molecular formula C14H12ClNO2 and a molecular weight of 261.71 g/mol. Its IUPAC name is methyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate
PubChem CID58818175
Molecular FormulaC14H12ClNO2
Molecular Weight261.71 g/mol
Exact Mass261.06
IUPAC Namemethyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C)nc2)ccc1Cl
InChIInChI=1S/C14H12ClNO2/c1-9-3-4-11(8-16-9)10-5-6-13(15)12(7-10)14(17)18-2/h3-8H,1-2H3
InChIKeyBPFGTGRCPBEKFP-UHFFFAOYSA-N
XLogP3.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate?
The IUPAC name of methyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate (CID 58818175) is methyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate?
The canonical SMILES for methyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate is COC(=O)c1cc(-c2ccc(C)nc2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate?
The InChIKey is BPFGTGRCPBEKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2/c1-9-3-4-11(8-16-9)10-5-6-13(15)12(7-10)14(17)18-2/h3-8H,1-2H3.
What are the key properties of methyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate?
methyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate has a molecular weight of 261.71 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate is sourced from PubChem (CID 58818175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).