methyl 5-(2-chloro-3-pyridinyl)pentanoate

C11H14ClNO2 — CID 162368589

IUPACmethyl 5-(2-chloro-3-pyridinyl)pentanoate
SMILESCOC(=O)CCCCc1cccnc1Cl
InChIInChI=1S/C11H14ClNO2/c1-15-10(14)7-3-2-5-9-6-4-8-13-11(9)12/h4,6,8H,2-3,5,7H2,1H3
InChIKeyNTPODCKKUJNMFG-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.62
Rot. Bonds5

About methyl 5-(2-chloro-3-pyridinyl)pentanoate

methyl 5-(2-chloro-3-pyridinyl)pentanoate (PubChem CID 162368589) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is methyl 5-(2-chloro-3-pyridinyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(2-chloro-3-pyridinyl)pentanoate
PubChem CID162368589
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Namemethyl 5-(2-chloro-3-pyridinyl)pentanoate
SMILESCOC(=O)CCCCc1cccnc1Cl
InChIInChI=1S/C11H14ClNO2/c1-15-10(14)7-3-2-5-9-6-4-8-13-11(9)12/h4,6,8H,2-3,5,7H2,1H3
InChIKeyNTPODCKKUJNMFG-UHFFFAOYSA-N
XLogP2.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-chloro-3-pyridinyl)pentanoate?
The IUPAC name of methyl 5-(2-chloro-3-pyridinyl)pentanoate (CID 162368589) is methyl 5-(2-chloro-3-pyridinyl)pentanoate.
What is the SMILES notation for methyl 5-(2-chloro-3-pyridinyl)pentanoate?
The canonical SMILES for methyl 5-(2-chloro-3-pyridinyl)pentanoate is COC(=O)CCCCc1cccnc1Cl.
What is the InChIKey of methyl 5-(2-chloro-3-pyridinyl)pentanoate?
The InChIKey is NTPODCKKUJNMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-15-10(14)7-3-2-5-9-6-4-8-13-11(9)12/h4,6,8H,2-3,5,7H2,1H3.
What are the key properties of methyl 5-(2-chloro-3-pyridinyl)pentanoate?
methyl 5-(2-chloro-3-pyridinyl)pentanoate has a molecular weight of 227.69 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-chloro-3-pyridinyl)pentanoate is sourced from PubChem (CID 162368589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).