2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-oxazol-5-yl)ethylideneamino]aniline

C13H12Cl3N3O — CID 2739557

IUPAC2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-oxazol-5-yl)ethylideneamino]aniline
SMILESCC(=NNc1c(Cl)cc(Cl)cc1Cl)c1oc(C)nc1C
InChIInChI=1S/C13H12Cl3N3O/c1-6-13(20-8(3)17-6)7(2)18-19-12-10(15)4-9(14)5-11(12)16/h4-5,19H,1-3H3
InChIKeyWOFNYGSEMXTBIK-UHFFFAOYSA-N
MW332.62 g/mol
LogP5.09
Rot. Bonds3

About 2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-oxazol-5-yl)ethylideneamino]aniline

2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-oxazol-5-yl)ethylideneamino]aniline (PubChem CID 2739557) has the molecular formula C13H12Cl3N3O and a molecular weight of 332.62 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-oxazol-5-yl)ethylideneamino]aniline.

Molecular Properties

Compound Name2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-oxazol-5-yl)ethylideneamino]aniline
PubChem CID2739557
Molecular FormulaC13H12Cl3N3O
Molecular Weight332.62 g/mol
Exact Mass331.00
IUPAC Name2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-oxazol-5-yl)ethylideneamino]aniline
SMILESCC(=NNc1c(Cl)cc(Cl)cc1Cl)c1oc(C)nc1C
InChIInChI=1S/C13H12Cl3N3O/c1-6-13(20-8(3)17-6)7(2)18-19-12-10(15)4-9(14)5-11(12)16/h4-5,19H,1-3H3
InChIKeyWOFNYGSEMXTBIK-UHFFFAOYSA-N
XLogP5.09
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.62
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-oxazol-5-yl)ethylideneamino]aniline?
The IUPAC name of 2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-oxazol-5-yl)ethylideneamino]aniline (CID 2739557) is 2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-oxazol-5-yl)ethylideneamino]aniline.
What is the SMILES notation for 2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-oxazol-5-yl)ethylideneamino]aniline?
The canonical SMILES for 2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-oxazol-5-yl)ethylideneamino]aniline is CC(=NNc1c(Cl)cc(Cl)cc1Cl)c1oc(C)nc1C.
What is the InChIKey of 2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-oxazol-5-yl)ethylideneamino]aniline?
The InChIKey is WOFNYGSEMXTBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3N3O/c1-6-13(20-8(3)17-6)7(2)18-19-12-10(15)4-9(14)5-11(12)16/h4-5,19H,1-3H3.
What are the key properties of 2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-oxazol-5-yl)ethylideneamino]aniline?
2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-oxazol-5-yl)ethylideneamino]aniline has a molecular weight of 332.62 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-oxazol-5-yl)ethylideneamino]aniline is sourced from PubChem (CID 2739557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).