ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate

C13H14BrNO2 — CID 134648738

IUPACethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate
SMILESCCOC(=O)c1cc(CCC#N)ccc1CBr
InChIInChI=1S/C13H14BrNO2/c1-2-17-13(16)12-8-10(4-3-7-15)5-6-11(12)9-14/h5-6,8H,2-4,9H2,1H3
InChIKeyYYSAPGCCGWWXEL-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.21
Rot. Bonds5

About ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate

ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate (PubChem CID 134648738) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate
PubChem CID134648738
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Nameethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate
SMILESCCOC(=O)c1cc(CCC#N)ccc1CBr
InChIInChI=1S/C13H14BrNO2/c1-2-17-13(16)12-8-10(4-3-7-15)5-6-11(12)9-14/h5-6,8H,2-4,9H2,1H3
InChIKeyYYSAPGCCGWWXEL-UHFFFAOYSA-N
XLogP3.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate
CID 134644382
ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate
CID 134641844
ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate
CID 134648742
ethyl 2-(2-cyanoethyl)-5-iodobenzoate
CID 134642684
ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate
CID 134644302
ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134648728
ethyl 5-(4-cyanobutyl)-2-methoxybenzoate
CID 10967274
ethyl 2,5-dibutylbenzoate
CID 166059942
ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate
CID 134649746
ethyl 5-(2-bromoethyl)-2-methylbenzoate
CID 19688473
ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932
ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate
CID 70096807

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate?
The IUPAC name of ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate (CID 134648738) is ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate.
What is the SMILES notation for ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate?
The canonical SMILES for ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate is CCOC(=O)c1cc(CCC#N)ccc1CBr.
What is the InChIKey of ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate?
The InChIKey is YYSAPGCCGWWXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-2-17-13(16)12-8-10(4-3-7-15)5-6-11(12)9-14/h5-6,8H,2-4,9H2,1H3.
What are the key properties of ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate?
ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate has a molecular weight of 296.16 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate is sourced from PubChem (CID 134648738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).