methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate

C10H8BrNO2 — CID 97049195

IUPACmethyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
SMILESCOC(=O)[C@H](C#N)c1ccccc1Br
InChIInChI=1S/C10H8BrNO2/c1-14-10(13)8(6-12)7-4-2-3-5-9(7)11/h2-5,8H,1H3/t8-/m1/s1
InChIKeyCQSZFJOPDKIIBG-MRVPVSSYSA-N
MW254.08 g/mol
LogP2.23
Rot. Bonds2

About methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate

methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate (PubChem CID 97049195) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
PubChem CID97049195
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Namemethyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
SMILESCOC(=O)[C@H](C#N)c1ccccc1Br
InChIInChI=1S/C10H8BrNO2/c1-14-10(13)8(6-12)7-4-2-3-5-9(7)11/h2-5,8H,1H3/t8-/m1/s1
InChIKeyCQSZFJOPDKIIBG-MRVPVSSYSA-N
XLogP2.23
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile
CID 55118131
methyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate
CID 146625013
methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate
CID 11023882
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 62828763
2-(2-bromophenyl)-2-methoxyacetonitrile
CID 66070289
2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65152944
2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile
CID 62830847
2-cyano-2-(2-methoxyphenyl)acetamide
CID 16762344
2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 62828421
2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile
CID 65099049

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate?
The IUPAC name of methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate (CID 97049195) is methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate.
What is the SMILES notation for methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate?
The canonical SMILES for methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate is COC(=O)[C@H](C#N)c1ccccc1Br.
What is the InChIKey of methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate?
The InChIKey is CQSZFJOPDKIIBG-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-14-10(13)8(6-12)7-4-2-3-5-9(7)11/h2-5,8H,1H3/t8-/m1/s1.
What are the key properties of methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate?
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate has a molecular weight of 254.08 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate is sourced from PubChem (CID 97049195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).