methyl 2-[(3,6-dichloro-2-pyridinyl)methyl-ethylamino]acetate

C11H14Cl2N2O2 — CID 62890414

IUPACmethyl 2-[(3,6-dichloro-2-pyridinyl)methyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C11H14Cl2N2O2/c1-3-15(7-11(16)17-2)6-9-8(12)4-5-10(13)14-9/h4-5H,3,6-7H2,1-2H3
InChIKeyNTQDLKBMZJDJBI-UHFFFAOYSA-N
MW277.15 g/mol
LogP2.38
Rot. Bonds5

About methyl 2-[(3,6-dichloro-2-pyridinyl)methyl-ethylamino]acetate

methyl 2-[(3,6-dichloro-2-pyridinyl)methyl-ethylamino]acetate (PubChem CID 62890414) has the molecular formula C11H14Cl2N2O2 and a molecular weight of 277.15 g/mol. Its IUPAC name is methyl 2-[(3,6-dichloro-2-pyridinyl)methyl-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3,6-dichloro-2-pyridinyl)methyl-ethylamino]acetate
PubChem CID62890414
Molecular FormulaC11H14Cl2N2O2
Molecular Weight277.15 g/mol
Exact Mass276.04
IUPAC Namemethyl 2-[(3,6-dichloro-2-pyridinyl)methyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C11H14Cl2N2O2/c1-3-15(7-11(16)17-2)6-9-8(12)4-5-10(13)14-9/h4-5H,3,6-7H2,1-2H3
InChIKeyNTQDLKBMZJDJBI-UHFFFAOYSA-N
XLogP2.38
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(3,6-dichloro-2-pyridinyl)methyl-ethylamino]acetate?
The IUPAC name of methyl 2-[(3,6-dichloro-2-pyridinyl)methyl-ethylamino]acetate (CID 62890414) is methyl 2-[(3,6-dichloro-2-pyridinyl)methyl-ethylamino]acetate.
What is the SMILES notation for methyl 2-[(3,6-dichloro-2-pyridinyl)methyl-ethylamino]acetate?
The canonical SMILES for methyl 2-[(3,6-dichloro-2-pyridinyl)methyl-ethylamino]acetate is CCN(CC(=O)OC)Cc1nc(Cl)ccc1Cl.
What is the InChIKey of methyl 2-[(3,6-dichloro-2-pyridinyl)methyl-ethylamino]acetate?
The InChIKey is NTQDLKBMZJDJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2O2/c1-3-15(7-11(16)17-2)6-9-8(12)4-5-10(13)14-9/h4-5H,3,6-7H2,1-2H3.
What are the key properties of methyl 2-[(3,6-dichloro-2-pyridinyl)methyl-ethylamino]acetate?
methyl 2-[(3,6-dichloro-2-pyridinyl)methyl-ethylamino]acetate has a molecular weight of 277.15 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,6-dichloro-2-pyridinyl)methyl-ethylamino]acetate is sourced from PubChem (CID 62890414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).