ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate

C11H11BrN2O2 — CID 134650125

IUPACethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate
SMILESCCOC(=O)c1c(C#N)ccc(Br)c1CN
InChIInChI=1S/C11H11BrN2O2/c1-2-16-11(15)10-7(5-13)3-4-9(12)8(10)6-14/h3-4H,2,6,14H2,1H3
InChIKeyHYLBPRPDCCRBMZ-UHFFFAOYSA-N
MW283.12 g/mol
LogP1.96
Rot. Bonds3

About ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate

ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate (PubChem CID 134650125) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate
PubChem CID134650125
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Nameethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate
SMILESCCOC(=O)c1c(C#N)ccc(Br)c1CN
InChIInChI=1S/C11H11BrN2O2/c1-2-16-11(15)10-7(5-13)3-4-9(12)8(10)6-14/h3-4H,2,6,14H2,1H3
InChIKeyHYLBPRPDCCRBMZ-UHFFFAOYSA-N
XLogP1.96
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-3-bromo-6-cyanobenzoic acid
CID 131191145
ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate
CID 134650607
ethyl 6-bromo-3-cyano-2-ethylbenzoate
CID 134650290
ethyl 2-(bromomethyl)-6-cyano-3-fluorobenzoate
CID 131603060
ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate
CID 131474162
ethyl 6-cyano-2,3-diiodobenzoate
CID 134644151
ethyl 3-chloro-6-cyano-2-(hydroxymethyl)benzoate
CID 134650956
ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate
CID 134651208
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281
ethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate
CID 131572700
ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate
CID 134650749
ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate
CID 131504184

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate?
The IUPAC name of ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate (CID 134650125) is ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate?
The canonical SMILES for ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate is CCOC(=O)c1c(C#N)ccc(Br)c1CN.
What is the InChIKey of ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate?
The InChIKey is HYLBPRPDCCRBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-2-16-11(15)10-7(5-13)3-4-9(12)8(10)6-14/h3-4H,2,6,14H2,1H3.
What are the key properties of ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate?
ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate has a molecular weight of 283.12 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate is sourced from PubChem (CID 134650125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).