dimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate

C11H12ClNO4 — CID 103972406

IUPACdimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccnc(Cl)c1)C(=O)OC
InChIInChI=1S/C11H12ClNO4/c1-16-10(14)8(11(15)17-2)5-7-3-4-13-9(12)6-7/h3-4,6,8H,5H2,1-2H3
InChIKeyARZPILBHONCOPP-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.24
Rot. Bonds4

About dimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate

dimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate (PubChem CID 103972406) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is dimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate
PubChem CID103972406
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Namedimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccnc(Cl)c1)C(=O)OC
InChIInChI=1S/C11H12ClNO4/c1-16-10(14)8(11(15)17-2)5-7-3-4-13-9(12)6-7/h3-4,6,8H,5H2,1-2H3
InChIKeyARZPILBHONCOPP-UHFFFAOYSA-N
XLogP1.24
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate (CID 103972406) is dimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate is COC(=O)C(Cc1ccnc(Cl)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate?
The InChIKey is ARZPILBHONCOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-16-10(14)8(11(15)17-2)5-7-3-4-13-9(12)6-7/h3-4,6,8H,5H2,1-2H3.
What are the key properties of dimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate?
dimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate has a molecular weight of 257.67 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate is sourced from PubChem (CID 103972406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).