methyl 2-(3-bromophenyl)-2-cyanoacetate

C10H8BrNO2 — CID 79017218

IUPACmethyl 2-(3-bromophenyl)-2-cyanoacetate
SMILESCOC(=O)C(C#N)c1cccc(Br)c1
InChIInChI=1S/C10H8BrNO2/c1-14-10(13)9(6-12)7-3-2-4-8(11)5-7/h2-5,9H,1H3
InChIKeyAZNZNBAMGQKRKI-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.23
Rot. Bonds2

About methyl 2-(3-bromophenyl)-2-cyanoacetate

methyl 2-(3-bromophenyl)-2-cyanoacetate (PubChem CID 79017218) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is methyl 2-(3-bromophenyl)-2-cyanoacetate.

Molecular Properties

Compound Namemethyl 2-(3-bromophenyl)-2-cyanoacetate
PubChem CID79017218
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Namemethyl 2-(3-bromophenyl)-2-cyanoacetate
SMILESCOC(=O)C(C#N)c1cccc(Br)c1
InChIInChI=1S/C10H8BrNO2/c1-14-10(13)9(6-12)7-3-2-4-8(11)5-7/h2-5,9H,1H3
InChIKeyAZNZNBAMGQKRKI-UHFFFAOYSA-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-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile
CID 43560769
methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate
CID 82114134
2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43560768
methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate
CID 124528474
2-(3-bromophenyl)-4-(1-methoxycyclobutyl)-3-oxobutanenitrile
CID 103556764
CID 172861742
CID 172861742
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
2-(3-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096954
2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile
CID 43560772
2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 43560690
methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate
CID 121013498

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromophenyl)-2-cyanoacetate?
The IUPAC name of methyl 2-(3-bromophenyl)-2-cyanoacetate (CID 79017218) is methyl 2-(3-bromophenyl)-2-cyanoacetate.
What is the SMILES notation for methyl 2-(3-bromophenyl)-2-cyanoacetate?
The canonical SMILES for methyl 2-(3-bromophenyl)-2-cyanoacetate is COC(=O)C(C#N)c1cccc(Br)c1.
What is the InChIKey of methyl 2-(3-bromophenyl)-2-cyanoacetate?
The InChIKey is AZNZNBAMGQKRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-14-10(13)9(6-12)7-3-2-4-8(11)5-7/h2-5,9H,1H3.
What are the key properties of methyl 2-(3-bromophenyl)-2-cyanoacetate?
methyl 2-(3-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 2-(3-bromophenyl)-2-cyanoacetate is sourced from PubChem (CID 79017218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).