methyl 4-[(6-chloro-3-pyridinyl)methyl]benzoate

C14H12ClNO2 — CID 66545095

IUPACmethyl 4-[(6-chloro-3-pyridinyl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc(Cl)nc2)cc1
InChIInChI=1S/C14H12ClNO2/c1-18-14(17)12-5-2-10(3-6-12)8-11-4-7-13(15)16-9-11/h2-7,9H,8H2,1H3
InChIKeyJGEBRMTWXVJTCE-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.11
Rot. Bonds3

About methyl 4-[(6-chloro-3-pyridinyl)methyl]benzoate

methyl 4-[(6-chloro-3-pyridinyl)methyl]benzoate (PubChem CID 66545095) has the molecular formula C14H12ClNO2 and a molecular weight of 261.71 g/mol. Its IUPAC name is methyl 4-[(6-chloro-3-pyridinyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-chloro-3-pyridinyl)methyl]benzoate
PubChem CID66545095
Molecular FormulaC14H12ClNO2
Molecular Weight261.71 g/mol
Exact Mass261.06
IUPAC Namemethyl 4-[(6-chloro-3-pyridinyl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc(Cl)nc2)cc1
InChIInChI=1S/C14H12ClNO2/c1-18-14(17)12-5-2-10(3-6-12)8-11-4-7-13(15)16-9-11/h2-7,9H,8H2,1H3
InChIKeyJGEBRMTWXVJTCE-UHFFFAOYSA-N
XLogP3.11
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-chloro-3-pyridinyl)methyl]benzoate?
The IUPAC name of methyl 4-[(6-chloro-3-pyridinyl)methyl]benzoate (CID 66545095) is methyl 4-[(6-chloro-3-pyridinyl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(6-chloro-3-pyridinyl)methyl]benzoate?
The canonical SMILES for methyl 4-[(6-chloro-3-pyridinyl)methyl]benzoate is COC(=O)c1ccc(Cc2ccc(Cl)nc2)cc1.
What is the InChIKey of methyl 4-[(6-chloro-3-pyridinyl)methyl]benzoate?
The InChIKey is JGEBRMTWXVJTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2/c1-18-14(17)12-5-2-10(3-6-12)8-11-4-7-13(15)16-9-11/h2-7,9H,8H2,1H3.
What are the key properties of methyl 4-[(6-chloro-3-pyridinyl)methyl]benzoate?
methyl 4-[(6-chloro-3-pyridinyl)methyl]benzoate has a molecular weight of 261.71 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-chloro-3-pyridinyl)methyl]benzoate is sourced from PubChem (CID 66545095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).