4-(bromomethyl)-5-cyano-2-(ethoxymethyl)benzamide

C12H13BrN2O2 — CID 91244004

IUPAC4-(bromomethyl)-5-cyano-2-(ethoxymethyl)benzamide
SMILESCCOCc1cc(CBr)c(C#N)cc1C(N)=O
InChIInChI=1S/C12H13BrN2O2/c1-2-17-7-10-3-8(5-13)9(6-14)4-11(10)12(15)16/h3-4H,2,5,7H2,1H3,(H2,15,16)
InChIKeyMUVUJGKHQPAZLA-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.09
Rot. Bonds5

About 4-(bromomethyl)-5-cyano-2-(ethoxymethyl)benzamide

4-(bromomethyl)-5-cyano-2-(ethoxymethyl)benzamide (PubChem CID 91244004) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 4-(bromomethyl)-5-cyano-2-(ethoxymethyl)benzamide.

Molecular Properties

Compound Name4-(bromomethyl)-5-cyano-2-(ethoxymethyl)benzamide
PubChem CID91244004
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name4-(bromomethyl)-5-cyano-2-(ethoxymethyl)benzamide
SMILESCCOCc1cc(CBr)c(C#N)cc1C(N)=O
InChIInChI=1S/C12H13BrN2O2/c1-2-17-7-10-3-8(5-13)9(6-14)4-11(10)12(15)16/h3-4H,2,5,7H2,1H3,(H2,15,16)
InChIKeyMUVUJGKHQPAZLA-UHFFFAOYSA-N
XLogP2.09
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-(bromomethyl)-4-cyano-2-sulfanylphenyl]acetate
CID 134655010
ethyl 2-[4-(bromomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134652867
ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate
CID 134650767
ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
CID 134652890
[4-(bromomethyl)-5-cyano-2-ethoxybenzoyl]-methylcarbamic acid
CID 67138264
ethyl 5-bromo-4-(bromomethyl)-2-cyanobenzoate
CID 131469687
ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate
CID 134650646
ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate
CID 131459516
4-[[[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-hydroxyphenyl]-2-oxoethyl]-methylamino]methyl]-5-cyano-2-(ethoxymethyl)benzamide
CID 91521000
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065
ethyl 2-bromo-4-cyano-5-ethylbenzoate
CID 134650283
ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate
CID 134650246

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-cyano-2-(ethoxymethyl)benzamide?
The IUPAC name of 4-(bromomethyl)-5-cyano-2-(ethoxymethyl)benzamide (CID 91244004) is 4-(bromomethyl)-5-cyano-2-(ethoxymethyl)benzamide.
What is the SMILES notation for 4-(bromomethyl)-5-cyano-2-(ethoxymethyl)benzamide?
The canonical SMILES for 4-(bromomethyl)-5-cyano-2-(ethoxymethyl)benzamide is CCOCc1cc(CBr)c(C#N)cc1C(N)=O.
What is the InChIKey of 4-(bromomethyl)-5-cyano-2-(ethoxymethyl)benzamide?
The InChIKey is MUVUJGKHQPAZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-2-17-7-10-3-8(5-13)9(6-14)4-11(10)12(15)16/h3-4H,2,5,7H2,1H3,(H2,15,16).
What are the key properties of 4-(bromomethyl)-5-cyano-2-(ethoxymethyl)benzamide?
4-(bromomethyl)-5-cyano-2-(ethoxymethyl)benzamide has a molecular weight of 297.15 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-cyano-2-(ethoxymethyl)benzamide is sourced from PubChem (CID 91244004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).