2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide

C11H12BrN3O — CID 82713144

IUPAC2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide
SMILESCc1ccc(Br)c(NCC(=O)NCC#N)c1
InChIInChI=1S/C11H12BrN3O/c1-8-2-3-9(12)10(6-8)15-7-11(16)14-5-4-13/h2-3,6,15H,5,7H2,1H3,(H,14,16)
InChIKeyKPNTVNBUGZVUQF-UHFFFAOYSA-N
MW282.14 g/mol
LogP1.81
Rot. Bonds4

About 2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide

2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide (PubChem CID 82713144) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide
PubChem CID82713144
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide
SMILESCc1ccc(Br)c(NCC(=O)NCC#N)c1
InChIInChI=1S/C11H12BrN3O/c1-8-2-3-9(12)10(6-8)15-7-11(16)14-5-4-13/h2-3,6,15H,5,7H2,1H3,(H,14,16)
InChIKeyKPNTVNBUGZVUQF-UHFFFAOYSA-N
XLogP1.81
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-5-methylanilino)-N-propylacetamide
CID 82714044
2-(2-bromo-5-methylanilino)-N-(2-methoxyethyl)acetamide
CID 82757718
2-(2-bromo-5-methylanilino)-N-(2-methylpropyl)acetamide
CID 82757462
N-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide
CID 28892313
2-(2-bromo-5-methylanilino)-N-butan-2-ylacetamide
CID 82713327
N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide
CID 28585854
N-(2-bromophenyl)-2-(2,5-dimethylanilino)acetamide
CID 9079697
2-(2-bromo-5-methylanilino)-1-pyrrolidin-1-ylethanone
CID 82713605
N-(2-bromo-4-methylphenyl)-2-(2-cyanoanilino)acetamide
CID 109010815
3-(2-bromo-5-methylanilino)-3-oxopropanoic acid
CID 82758877
N-(4-bromo-3-methylphenyl)-2-(2-methoxy-5-methylanilino)acetamide
CID 9099923
2-[(2-bromo-5-methylphenyl)carbamoylamino]acetic acid
CID 82767167

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide (CID 82713144) is 2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide is Cc1ccc(Br)c(NCC(=O)NCC#N)c1.
What is the InChIKey of 2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide?
The InChIKey is KPNTVNBUGZVUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-8-2-3-9(12)10(6-8)15-7-11(16)14-5-4-13/h2-3,6,15H,5,7H2,1H3,(H,14,16).
What are the key properties of 2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide?
2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide has a molecular weight of 282.14 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide is sourced from PubChem (CID 82713144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).