methyl 3-(N-(3,4,6-trichloro-5-cyano-2-pyridinyl)anilino)propanoate

C16H12Cl3N3O2 — CID 3555703

IUPACmethyl 3-(N-(3,4,6-trichloro-5-cyano-2-pyridinyl)anilino)propanoate
SMILESCOC(=O)CCN(c1ccccc1)c1nc(Cl)c(C#N)c(Cl)c1Cl
InChIInChI=1S/C16H12Cl3N3O2/c1-24-12(23)7-8-22(10-5-3-2-4-6-10)16-14(18)13(17)11(9-20)15(19)21-16/h2-6H,7-8H2,1H3
InChIKeyGDYSYDFBRBKSOV-UHFFFAOYSA-N
MW384.65 g/mol
LogP4.61
Rot. Bonds5

About methyl 3-(N-(3,4,6-trichloro-5-cyano-2-pyridinyl)anilino)propanoate

methyl 3-(N-(3,4,6-trichloro-5-cyano-2-pyridinyl)anilino)propanoate (PubChem CID 3555703) has the molecular formula C16H12Cl3N3O2 and a molecular weight of 384.65 g/mol. Its IUPAC name is methyl 3-(N-(3,4,6-trichloro-5-cyano-2-pyridinyl)anilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(N-(3,4,6-trichloro-5-cyano-2-pyridinyl)anilino)propanoate
PubChem CID3555703
Molecular FormulaC16H12Cl3N3O2
Molecular Weight384.65 g/mol
Exact Mass383.00
IUPAC Namemethyl 3-(N-(3,4,6-trichloro-5-cyano-2-pyridinyl)anilino)propanoate
SMILESCOC(=O)CCN(c1ccccc1)c1nc(Cl)c(C#N)c(Cl)c1Cl
InChIInChI=1S/C16H12Cl3N3O2/c1-24-12(23)7-8-22(10-5-3-2-4-6-10)16-14(18)13(17)11(9-20)15(19)21-16/h2-6H,7-8H2,1H3
InChIKeyGDYSYDFBRBKSOV-UHFFFAOYSA-N
XLogP4.61
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.65
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(N-(3,4,6-trichloro-5-cyano-2-pyridinyl)anilino)propanoate?
The IUPAC name of methyl 3-(N-(3,4,6-trichloro-5-cyano-2-pyridinyl)anilino)propanoate (CID 3555703) is methyl 3-(N-(3,4,6-trichloro-5-cyano-2-pyridinyl)anilino)propanoate.
What is the SMILES notation for methyl 3-(N-(3,4,6-trichloro-5-cyano-2-pyridinyl)anilino)propanoate?
The canonical SMILES for methyl 3-(N-(3,4,6-trichloro-5-cyano-2-pyridinyl)anilino)propanoate is COC(=O)CCN(c1ccccc1)c1nc(Cl)c(C#N)c(Cl)c1Cl.
What is the InChIKey of methyl 3-(N-(3,4,6-trichloro-5-cyano-2-pyridinyl)anilino)propanoate?
The InChIKey is GDYSYDFBRBKSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N3O2/c1-24-12(23)7-8-22(10-5-3-2-4-6-10)16-14(18)13(17)11(9-20)15(19)21-16/h2-6H,7-8H2,1H3.
What are the key properties of methyl 3-(N-(3,4,6-trichloro-5-cyano-2-pyridinyl)anilino)propanoate?
methyl 3-(N-(3,4,6-trichloro-5-cyano-2-pyridinyl)anilino)propanoate has a molecular weight of 384.65 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-(3,4,6-trichloro-5-cyano-2-pyridinyl)anilino)propanoate is sourced from PubChem (CID 3555703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).