methyl 4-(2-bromo-1-cyanoethenyl)benzoate

C11H8BrNO2 — CID 175442775

IUPACmethyl 4-(2-bromo-1-cyanoethenyl)benzoate
SMILESCOC(=O)c1ccc(C(C#N)=CBr)cc1
InChIInChI=1S/C11H8BrNO2/c1-15-11(14)9-4-2-8(3-5-9)10(6-12)7-13/h2-6H,1H3
InChIKeyVRHVYVUTUPVNMF-UHFFFAOYSA-N
MW266.09 g/mol
LogP2.73
Rot. Bonds2

About methyl 4-(2-bromo-1-cyanoethenyl)benzoate

methyl 4-(2-bromo-1-cyanoethenyl)benzoate (PubChem CID 175442775) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is methyl 4-(2-bromo-1-cyanoethenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-bromo-1-cyanoethenyl)benzoate
PubChem CID175442775
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Namemethyl 4-(2-bromo-1-cyanoethenyl)benzoate
SMILESCOC(=O)c1ccc(C(C#N)=CBr)cc1
InChIInChI=1S/C11H8BrNO2/c1-15-11(14)9-4-2-8(3-5-9)10(6-12)7-13/h2-6H,1H3
InChIKeyVRHVYVUTUPVNMF-UHFFFAOYSA-N
XLogP2.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-cyanatobenzoate
CID 54315897
methyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate
CID 1487922
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzoate
CID 139381667
4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239616
methyl benzoate;hydrate
CID 141218240
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-methylbenzoate
CID 91113291
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
methyl 4-(ethenylamino)benzoate
CID 174407712

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromo-1-cyanoethenyl)benzoate?
The IUPAC name of methyl 4-(2-bromo-1-cyanoethenyl)benzoate (CID 175442775) is methyl 4-(2-bromo-1-cyanoethenyl)benzoate.
What is the SMILES notation for methyl 4-(2-bromo-1-cyanoethenyl)benzoate?
The canonical SMILES for methyl 4-(2-bromo-1-cyanoethenyl)benzoate is COC(=O)c1ccc(C(C#N)=CBr)cc1.
What is the InChIKey of methyl 4-(2-bromo-1-cyanoethenyl)benzoate?
The InChIKey is VRHVYVUTUPVNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2/c1-15-11(14)9-4-2-8(3-5-9)10(6-12)7-13/h2-6H,1H3.
What are the key properties of methyl 4-(2-bromo-1-cyanoethenyl)benzoate?
methyl 4-(2-bromo-1-cyanoethenyl)benzoate has a molecular weight of 266.09 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromo-1-cyanoethenyl)benzoate is sourced from PubChem (CID 175442775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).