ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate

C14H16BrNO2 — CID 134640812

IUPACethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate
SMILESCCOC(=O)c1ccc(CC#N)c(CCCBr)c1
InChIInChI=1S/C14H16BrNO2/c1-2-18-14(17)13-6-5-11(7-9-16)12(10-13)4-3-8-15/h5-6,10H,2-4,7-8H2,1H3
InChIKeyUCLZJLZKWQWGMP-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.26
Rot. Bonds6

About ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate

ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate (PubChem CID 134640812) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate
PubChem CID134640812
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Nameethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate
SMILESCCOC(=O)c1ccc(CC#N)c(CCCBr)c1
InChIInChI=1S/C14H16BrNO2/c1-2-18-14(17)13-6-5-11(7-9-16)12(10-13)4-3-8-15/h5-6,10H,2-4,7-8H2,1H3
InChIKeyUCLZJLZKWQWGMP-UHFFFAOYSA-N
XLogP3.26
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.26
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-amino-3-(3-bromopropyl)benzoate
CID 134643213
ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate
CID 134648742
ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate
CID 134641844
ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 3-(3-bromopropyl)-4-(difluoromethyl)benzoate
CID 134642080
ethyl 4-(cyanomethyl)-3-nitrobenzoate
CID 75412606
ethyl 3-(2-cyanoethyl)-4-methylbenzoate
CID 134614849
ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate
CID 134655109
3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid
CID 19921954
methyl 4-(3-bromopropyl)-3-cyanobenzoate
CID 134649336
ethyl 2-(3-bromopropyl)-6-cyanobenzoate
CID 134643074

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate?
The IUPAC name of ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate (CID 134640812) is ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate.
What is the SMILES notation for ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate?
The canonical SMILES for ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate is CCOC(=O)c1ccc(CC#N)c(CCCBr)c1.
What is the InChIKey of ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate?
The InChIKey is UCLZJLZKWQWGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-2-18-14(17)13-6-5-11(7-9-16)12(10-13)4-3-8-15/h5-6,10H,2-4,7-8H2,1H3.
What are the key properties of ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate?
ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate has a molecular weight of 310.19 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate is sourced from PubChem (CID 134640812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).