[6-bromo-3-cyano-4-(dimethylaminomethylideneamino)-2-methylphenyl] acetate

C13H14BrN3O2 — CID 118498230

IUPAC[6-bromo-3-cyano-4-(dimethylaminomethylideneamino)-2-methylphenyl] acetate
SMILESCC(=O)Oc1c(Br)cc(/N=C/N(C)C)c(C#N)c1C
InChIInChI=1S/C13H14BrN3O2/c1-8-10(6-15)12(16-7-17(3)4)5-11(14)13(8)19-9(2)18/h5,7H,1-4H3/b16-7+
InChIKeyLOIJMKUHXSUAKE-FRKPEAEDSA-N
MW324.18 g/mol
LogP2.78
Rot. Bonds3

About [6-bromo-3-cyano-4-(dimethylaminomethylideneamino)-2-methylphenyl] acetate

[6-bromo-3-cyano-4-(dimethylaminomethylideneamino)-2-methylphenyl] acetate (PubChem CID 118498230) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is [6-bromo-3-cyano-4-(dimethylaminomethylideneamino)-2-methylphenyl] acetate.

Molecular Properties

Compound Name[6-bromo-3-cyano-4-(dimethylaminomethylideneamino)-2-methylphenyl] acetate
PubChem CID118498230
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name[6-bromo-3-cyano-4-(dimethylaminomethylideneamino)-2-methylphenyl] acetate
SMILESCC(=O)Oc1c(Br)cc(/N=C/N(C)C)c(C#N)c1C
InChIInChI=1S/C13H14BrN3O2/c1-8-10(6-15)12(16-7-17(3)4)5-11(14)13(8)19-9(2)18/h5,7H,1-4H3/b16-7+
InChIKeyLOIJMKUHXSUAKE-FRKPEAEDSA-N
XLogP2.78
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-3-cyano-4-(dimethylaminomethylideneamino)-2-methylphenyl] acetate?
The IUPAC name of [6-bromo-3-cyano-4-(dimethylaminomethylideneamino)-2-methylphenyl] acetate (CID 118498230) is [6-bromo-3-cyano-4-(dimethylaminomethylideneamino)-2-methylphenyl] acetate.
What is the SMILES notation for [6-bromo-3-cyano-4-(dimethylaminomethylideneamino)-2-methylphenyl] acetate?
The canonical SMILES for [6-bromo-3-cyano-4-(dimethylaminomethylideneamino)-2-methylphenyl] acetate is CC(=O)Oc1c(Br)cc(/N=C/N(C)C)c(C#N)c1C.
What is the InChIKey of [6-bromo-3-cyano-4-(dimethylaminomethylideneamino)-2-methylphenyl] acetate?
The InChIKey is LOIJMKUHXSUAKE-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-8-10(6-15)12(16-7-17(3)4)5-11(14)13(8)19-9(2)18/h5,7H,1-4H3/b16-7+.
What are the key properties of [6-bromo-3-cyano-4-(dimethylaminomethylideneamino)-2-methylphenyl] acetate?
[6-bromo-3-cyano-4-(dimethylaminomethylideneamino)-2-methylphenyl] acetate has a molecular weight of 324.18 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-3-cyano-4-(dimethylaminomethylideneamino)-2-methylphenyl] acetate is sourced from PubChem (CID 118498230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).