ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate

C14H16BrNO2 — CID 134641844

IUPACethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate
SMILESCCOC(=O)c1cc(CCCBr)ccc1CC#N
InChIInChI=1S/C14H16BrNO2/c1-2-18-14(17)13-10-11(4-3-8-15)5-6-12(13)7-9-16/h5-6,10H,2-4,7-8H2,1H3
InChIKeyKOOAONPFYUYWCE-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.26
Rot. Bonds6

About ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate

ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate (PubChem CID 134641844) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate.

Molecular Properties

Compound Nameethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate
PubChem CID134641844
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Nameethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate
SMILESCCOC(=O)c1cc(CCCBr)ccc1CC#N
InChIInChI=1S/C14H16BrNO2/c1-2-18-14(17)13-10-11(4-3-8-15)5-6-12(13)7-9-16/h5-6,10H,2-4,7-8H2,1H3
InChIKeyKOOAONPFYUYWCE-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 2-(bromomethyl)-5-(2-cyanoethyl)benzoate
CID 134648738
ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate
CID 134640812
ethyl 2,5-dibutylbenzoate
CID 166059942
ethyl 5-(3-bromopropyl)-2-formylbenzoate
CID 134642883
ethyl 4-(3-bromopropyl)-2-chlorobenzoate
CID 134645155
ethyl 5-bromo-2-(3-bromopropyl)benzoate
CID 134633528
ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate
CID 134641310
ethyl 2-(3-bromopropyl)-5-iodobenzoate
CID 134642746
ethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate
CID 134644305
ethyl 5-(2-bromoethyl)-2-methylbenzoate
CID 19688473
ethyl 2-(3-bromopropyl)-5-nitrobenzoate
CID 134642504
ethyl 5-(4-cyanobutyl)-2-methoxybenzoate
CID 10967274

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate?
The IUPAC name of ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate (CID 134641844) is ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate.
What is the SMILES notation for ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate?
The canonical SMILES for ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate is CCOC(=O)c1cc(CCCBr)ccc1CC#N.
What is the InChIKey of ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate?
The InChIKey is KOOAONPFYUYWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-2-18-14(17)13-10-11(4-3-8-15)5-6-12(13)7-9-16/h5-6,10H,2-4,7-8H2,1H3.
What are the key properties of ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate?
ethyl 5-(3-bromopropyl)-2-(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 5-(3-bromopropyl)-2-(cyanomethyl)benzoate is sourced from PubChem (CID 134641844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).