methyl 3-(6-chloro-3-pyridinyl)propanoate

C9H10ClNO2 — CID 105452520

IUPACmethyl 3-(6-chloro-3-pyridinyl)propanoate
SMILESCOC(=O)CCc1ccc(Cl)nc1
InChIInChI=1S/C9H10ClNO2/c1-13-9(12)5-3-7-2-4-8(10)11-6-7/h2,4,6H,3,5H2,1H3
InChIKeyVYEUMGWVPBDAED-UHFFFAOYSA-N
MW199.64 g/mol
LogP1.84
Rot. Bonds3

About methyl 3-(6-chloro-3-pyridinyl)propanoate

methyl 3-(6-chloro-3-pyridinyl)propanoate (PubChem CID 105452520) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is methyl 3-(6-chloro-3-pyridinyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(6-chloro-3-pyridinyl)propanoate
PubChem CID105452520
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Namemethyl 3-(6-chloro-3-pyridinyl)propanoate
SMILESCOC(=O)CCc1ccc(Cl)nc1
InChIInChI=1S/C9H10ClNO2/c1-13-9(12)5-3-7-2-4-8(10)11-6-7/h2,4,6H,3,5H2,1H3
InChIKeyVYEUMGWVPBDAED-UHFFFAOYSA-N
XLogP1.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 51.84
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 3-(6-chloro-3-pyridinyl)propanoate?
The IUPAC name of methyl 3-(6-chloro-3-pyridinyl)propanoate (CID 105452520) is methyl 3-(6-chloro-3-pyridinyl)propanoate.
What is the SMILES notation for methyl 3-(6-chloro-3-pyridinyl)propanoate?
The canonical SMILES for methyl 3-(6-chloro-3-pyridinyl)propanoate is COC(=O)CCc1ccc(Cl)nc1.
What is the InChIKey of methyl 3-(6-chloro-3-pyridinyl)propanoate?
The InChIKey is VYEUMGWVPBDAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-13-9(12)5-3-7-2-4-8(10)11-6-7/h2,4,6H,3,5H2,1H3.
What are the key properties of methyl 3-(6-chloro-3-pyridinyl)propanoate?
methyl 3-(6-chloro-3-pyridinyl)propanoate has a molecular weight of 199.64 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-chloro-3-pyridinyl)propanoate is sourced from PubChem (CID 105452520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).