ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate

C12H13BrN2O2 — CID 114901626

IUPACethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate
SMILESCCOC(=O)CN(C)c1cc(Br)ccc1C#N
InChIInChI=1S/C12H13BrN2O2/c1-3-17-12(16)8-15(2)11-6-10(13)5-4-9(11)7-14/h4-6H,3,8H2,1-2H3
InChIKeyASNWAANTNSKRAH-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.32
Rot. Bonds4

About ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate

ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate (PubChem CID 114901626) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate
PubChem CID114901626
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Nameethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate
SMILESCCOC(=O)CN(C)c1cc(Br)ccc1C#N
InChIInChI=1S/C12H13BrN2O2/c1-3-17-12(16)8-15(2)11-6-10(13)5-4-9(11)7-14/h4-6H,3,8H2,1-2H3
InChIKeyASNWAANTNSKRAH-UHFFFAOYSA-N
XLogP2.32
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 114901546
ethyl 2-(4-cyano-N,3-dimethylanilino)acetate
CID 81275854
methyl 2-(2-cyano-N,5-dimethylanilino)acetate
CID 62308388
ethyl 2-(4-bromo-N-methylanilino)acetate
CID 102265686
methyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate
CID 81299754
ethyl 2-(2-cyano-5-methyl-N-propan-2-ylanilino)acetate
CID 62308708
ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate
CID 104714079
2-(2-cyano-N,5-dimethylanilino)acetic acid
CID 62308954
ethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate
CID 62496387
ethyl 2-(5-chloro-2-cyano-N-propylanilino)acetate
CID 63081094
ethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate
CID 107276176
4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile
CID 117038319

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate?
The IUPAC name of ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate (CID 114901626) is ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate.
What is the SMILES notation for ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate?
The canonical SMILES for ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate is CCOC(=O)CN(C)c1cc(Br)ccc1C#N.
What is the InChIKey of ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate?
The InChIKey is ASNWAANTNSKRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-3-17-12(16)8-15(2)11-6-10(13)5-4-9(11)7-14/h4-6H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate?
ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate has a molecular weight of 297.15 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate is sourced from PubChem (CID 114901626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).