ethyl 2-(3-bromopropyl)-6-cyanobenzoate

C13H14BrNO2 — CID 134643074

IUPACethyl 2-(3-bromopropyl)-6-cyanobenzoate
SMILESCCOC(=O)c1c(C#N)cccc1CCCBr
InChIInChI=1S/C13H14BrNO2/c1-2-17-13(16)12-10(7-4-8-14)5-3-6-11(12)9-15/h3,5-6H,2,4,7-8H2,1H3
InChIKeyCNJFOHCBWVHTSJ-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.06
Rot. Bonds5

About ethyl 2-(3-bromopropyl)-6-cyanobenzoate

ethyl 2-(3-bromopropyl)-6-cyanobenzoate (PubChem CID 134643074) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 2-(3-bromopropyl)-6-cyanobenzoate.

Molecular Properties

Compound Nameethyl 2-(3-bromopropyl)-6-cyanobenzoate
PubChem CID134643074
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Nameethyl 2-(3-bromopropyl)-6-cyanobenzoate
SMILESCCOC(=O)c1c(C#N)cccc1CCCBr
InChIInChI=1S/C13H14BrNO2/c1-2-17-13(16)12-10(7-4-8-14)5-3-6-11(12)9-15/h3,5-6H,2,4,7-8H2,1H3
InChIKeyCNJFOHCBWVHTSJ-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
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 2-cyano-6-(3-oxopropyl)benzoate
CID 134643980
ethyl 2-(3-bromopropyl)-6-hydroxybenzoate
CID 134642008
ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate
CID 134644460
ethyl 2-amino-6-cyanobenzoate
CID 91873808
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate
CID 131474162
ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate
CID 134640812
methyl 2-cyano-6-(2-cyanoethyl)benzoate
CID 134649255
ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate
CID 134644992
ethyl 3-cyano-2-(3-cyanopropyl)benzoate
CID 102168592
ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate
CID 134650671
ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate
CID 131459516

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromopropyl)-6-cyanobenzoate?
The IUPAC name of ethyl 2-(3-bromopropyl)-6-cyanobenzoate (CID 134643074) is ethyl 2-(3-bromopropyl)-6-cyanobenzoate.
What is the SMILES notation for ethyl 2-(3-bromopropyl)-6-cyanobenzoate?
The canonical SMILES for ethyl 2-(3-bromopropyl)-6-cyanobenzoate is CCOC(=O)c1c(C#N)cccc1CCCBr.
What is the InChIKey of ethyl 2-(3-bromopropyl)-6-cyanobenzoate?
The InChIKey is CNJFOHCBWVHTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-2-17-13(16)12-10(7-4-8-14)5-3-6-11(12)9-15/h3,5-6H,2,4,7-8H2,1H3.
What are the key properties of ethyl 2-(3-bromopropyl)-6-cyanobenzoate?
ethyl 2-(3-bromopropyl)-6-cyanobenzoate has a molecular weight of 296.16 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromopropyl)-6-cyanobenzoate is sourced from PubChem (CID 134643074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).