methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate

C11H8BrNO3 — CID 124528474

IUPACmethyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate
SMILESCOC(=O)[C@@H](C#N)C(=O)c1cccc(Br)c1
InChIInChI=1S/C11H8BrNO3/c1-16-11(15)9(6-13)10(14)7-3-2-4-8(12)5-7/h2-5,9H,1H3/t9-/m0/s1
InChIKeyYGMYESQOQRRUFN-VIFPVBQESA-N
MW282.09 g/mol
LogP1.94
Rot. Bonds3

About methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate

methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate (PubChem CID 124528474) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate
PubChem CID124528474
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Namemethyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate
SMILESCOC(=O)[C@@H](C#N)C(=O)c1cccc(Br)c1
InChIInChI=1S/C11H8BrNO3/c1-16-11(15)9(6-13)10(14)7-3-2-4-8(12)5-7/h2-5,9H,1H3/t9-/m0/s1
InChIKeyYGMYESQOQRRUFN-VIFPVBQESA-N
XLogP1.94
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate
CID 98050501
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
ethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate
CID 122508467
1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione
CID 114079049
1-(3-bromophenyl)-2,2-difluoroethanone
CID 86650253
1-(3-bromophenyl)-2,2-dichloroethanone
CID 15937137
3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924246
methyl (2R)-2-[(3-bromobenzoyl)amino]-2-phenylacetate
CID 40541065
4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413670
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434
3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide
CID 86160996
3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid
CID 174490761

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate?
The IUPAC name of methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate (CID 124528474) is methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate.
What is the SMILES notation for methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate?
The canonical SMILES for methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate is COC(=O)[C@@H](C#N)C(=O)c1cccc(Br)c1.
What is the InChIKey of methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate?
The InChIKey is YGMYESQOQRRUFN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H8BrNO3/c1-16-11(15)9(6-13)10(14)7-3-2-4-8(12)5-7/h2-5,9H,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate?
methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate has a molecular weight of 282.09 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate is sourced from PubChem (CID 124528474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).