ethyl 2-(3-bromo-2-cyanoanilino)acetate

C11H11BrN2O2 — CID 114880656

IUPACethyl 2-(3-bromo-2-cyanoanilino)acetate
SMILESCCOC(=O)CNc1cccc(Br)c1C#N
InChIInChI=1S/C11H11BrN2O2/c1-2-16-11(15)7-14-10-5-3-4-9(12)8(10)6-13/h3-5,14H,2,7H2,1H3
InChIKeyVWFJODAGEZQOBU-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.30
Rot. Bonds4

About ethyl 2-(3-bromo-2-cyanoanilino)acetate

ethyl 2-(3-bromo-2-cyanoanilino)acetate (PubChem CID 114880656) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is ethyl 2-(3-bromo-2-cyanoanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-2-cyanoanilino)acetate
PubChem CID114880656
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Nameethyl 2-(3-bromo-2-cyanoanilino)acetate
SMILESCCOC(=O)CNc1cccc(Br)c1C#N
InChIInChI=1S/C11H11BrN2O2/c1-2-16-11(15)7-14-10-5-3-4-9(12)8(10)6-13/h3-5,14H,2,7H2,1H3
InChIKeyVWFJODAGEZQOBU-UHFFFAOYSA-N
XLogP2.30
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate
CID 10592499
methyl 2-(2-cyano-3-methylanilino)acetate
CID 107799414
3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid
CID 106108553
4-(3-bromo-2-cyanoanilino)butanamide
CID 114880659
ethyl 2-(2-cyano-3-hydrazinylphenyl)acetate
CID 134654607
ethyl 2-[2-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]anilino]acetate
CID 22302260
ethyl 2-[(4,5-dicyanonaphthalen-1-yl)amino]acetate
CID 71818203
2-[2-(3-bromo-2-cyanoanilino)ethoxy]acetamide
CID 106236951
ethyl 2-[(2-cyano-1H-indol-4-yl)amino]acetate
CID 14368914
2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
CID 114884762
2-bromo-6-(2-methylsulfonylethylamino)benzonitrile
CID 114880667
ethyl 2-(2-ethylanilino)acetate
CID 28583397

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-2-cyanoanilino)acetate?
The IUPAC name of ethyl 2-(3-bromo-2-cyanoanilino)acetate (CID 114880656) is ethyl 2-(3-bromo-2-cyanoanilino)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-2-cyanoanilino)acetate?
The canonical SMILES for ethyl 2-(3-bromo-2-cyanoanilino)acetate is CCOC(=O)CNc1cccc(Br)c1C#N.
What is the InChIKey of ethyl 2-(3-bromo-2-cyanoanilino)acetate?
The InChIKey is VWFJODAGEZQOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-2-16-11(15)7-14-10-5-3-4-9(12)8(10)6-13/h3-5,14H,2,7H2,1H3.
What are the key properties of ethyl 2-(3-bromo-2-cyanoanilino)acetate?
ethyl 2-(3-bromo-2-cyanoanilino)acetate has a molecular weight of 283.12 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-2-cyanoanilino)acetate is sourced from PubChem (CID 114880656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).