methyl 2-(3-bromo-5-cyanoanilino)acetate

C10H9BrN2O2 — CID 102815053

IUPACmethyl 2-(3-bromo-5-cyanoanilino)acetate
SMILESCOC(=O)CNc1cc(Br)cc(C#N)c1
InChIInChI=1S/C10H9BrN2O2/c1-15-10(14)6-13-9-3-7(5-12)2-8(11)4-9/h2-4,13H,6H2,1H3
InChIKeyPWJZHMUHRYLCJD-UHFFFAOYSA-N
MW269.10 g/mol
LogP1.91
Rot. Bonds3

About methyl 2-(3-bromo-5-cyanoanilino)acetate

methyl 2-(3-bromo-5-cyanoanilino)acetate (PubChem CID 102815053) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is methyl 2-(3-bromo-5-cyanoanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-5-cyanoanilino)acetate
PubChem CID102815053
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Namemethyl 2-(3-bromo-5-cyanoanilino)acetate
SMILESCOC(=O)CNc1cc(Br)cc(C#N)c1
InChIInChI=1S/C10H9BrN2O2/c1-15-10(14)6-13-9-3-7(5-12)2-8(11)4-9/h2-4,13H,6H2,1H3
InChIKeyPWJZHMUHRYLCJD-UHFFFAOYSA-N
XLogP1.91
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-bromo-5-methoxyanilino)acetate
CID 82867874
3-bromo-5-(2-methoxyethylamino)benzonitrile
CID 68773351
3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide
CID 114167366
methyl 2-[3-bromo-5-(trifluoromethyl)anilino]acetate
CID 65489624
3-bromo-5-[(3-hydroxy-4-methoxybutyl)amino]benzonitrile
CID 114163749
2-[2-(3-bromo-5-cyanoanilino)ethoxy]acetamide
CID 114162215
3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile
CID 114100205
3-bromo-5-(2,2-difluoroethylamino)benzonitrile
CID 102817004
3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile
CID 102817362
3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 102815529
3-bromo-5-[(1-ethylcyclopentyl)methylamino]benzonitrile
CID 114125441
3-bromo-5-(3-butoxypropylamino)benzonitrile
CID 102817372

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-5-cyanoanilino)acetate?
The IUPAC name of methyl 2-(3-bromo-5-cyanoanilino)acetate (CID 102815053) is methyl 2-(3-bromo-5-cyanoanilino)acetate.
What is the SMILES notation for methyl 2-(3-bromo-5-cyanoanilino)acetate?
The canonical SMILES for methyl 2-(3-bromo-5-cyanoanilino)acetate is COC(=O)CNc1cc(Br)cc(C#N)c1.
What is the InChIKey of methyl 2-(3-bromo-5-cyanoanilino)acetate?
The InChIKey is PWJZHMUHRYLCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-15-10(14)6-13-9-3-7(5-12)2-8(11)4-9/h2-4,13H,6H2,1H3.
What are the key properties of methyl 2-(3-bromo-5-cyanoanilino)acetate?
methyl 2-(3-bromo-5-cyanoanilino)acetate has a molecular weight of 269.10 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-5-cyanoanilino)acetate is sourced from PubChem (CID 102815053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).