N-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide

C11H11BrN2O — CID 106511105

IUPACN-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide
SMILESCc1cc(NC(=O)CC#N)cc(C)c1Br
InChIInChI=1S/C11H11BrN2O/c1-7-5-9(6-8(2)11(7)12)14-10(15)3-4-13/h5-6H,3H2,1-2H3,(H,14,15)
InChIKeyBQMBILATZVSPKD-UHFFFAOYSA-N
MW267.13 g/mol
LogP2.92
Rot. Bonds2

About N-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide

N-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide (PubChem CID 106511105) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide
PubChem CID106511105
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide
SMILESCc1cc(NC(=O)CC#N)cc(C)c1Br
InChIInChI=1S/C11H11BrN2O/c1-7-5-9(6-8(2)11(7)12)14-10(15)3-4-13/h5-6H,3H2,1-2H3,(H,14,15)
InChIKeyBQMBILATZVSPKD-UHFFFAOYSA-N
XLogP2.92
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide (CID 106511105) is N-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide is Cc1cc(NC(=O)CC#N)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide?
The InChIKey is BQMBILATZVSPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O/c1-7-5-9(6-8(2)11(7)12)14-10(15)3-4-13/h5-6H,3H2,1-2H3,(H,14,15).
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide?
N-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide has a molecular weight of 267.13 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide is sourced from PubChem (CID 106511105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).