methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate

C10H8BrNO2 — CID 94270675

IUPACmethyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
SMILESCOC(=O)[C@@H](C#N)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrNO2/c1-14-10(13)9(6-12)7-2-4-8(11)5-3-7/h2-5,9H,1H3/t9-/m0/s1
InChIKeyQWXPRWNVJMNMKQ-VIFPVBQESA-N
MW254.08 g/mol
LogP2.23
Rot. Bonds2

About methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate

methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate (PubChem CID 94270675) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
PubChem CID94270675
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Namemethyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
SMILESCOC(=O)[C@@H](C#N)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrNO2/c1-14-10(13)9(6-12)7-2-4-8(11)5-3-7/h2-5,9H,1H3/t9-/m0/s1
InChIKeyQWXPRWNVJMNMKQ-VIFPVBQESA-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 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
2-(4-bromophenyl)-2-cyanoacetamide
CID 122640537
(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile
CID 93260204
(2S)-2-(4-bromophenyl)-3-oxopentanenitrile
CID 93025651
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate
CID 82114134
(2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 86314935
methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate
CID 121013498
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate
CID 142474459
methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate
CID 14314190
2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 43334112

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate?
The IUPAC name of methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate (CID 94270675) is methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate.
What is the SMILES notation for methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate?
The canonical SMILES for methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate is COC(=O)[C@@H](C#N)c1ccc(Br)cc1.
What is the InChIKey of methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate?
The InChIKey is QWXPRWNVJMNMKQ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-14-10(13)9(6-12)7-2-4-8(11)5-3-7/h2-5,9H,1H3/t9-/m0/s1.
What are the key properties of methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate?
methyl (2R)-2-(4-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 (2R)-2-(4-bromophenyl)-2-cyanoacetate is sourced from PubChem (CID 94270675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).