2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide

C12H11BrN4O — CID 107797867

IUPAC2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CNc1cc(Br)ccc1C#N
InChIInChI=1S/C12H11BrN4O/c13-10-3-2-9(7-15)11(6-10)17-8-12(18)16-5-1-4-14/h2-3,6,17H,1,5,8H2,(H,16,18)
InChIKeyJBWJKQLELITTJD-UHFFFAOYSA-N
MW307.15 g/mol
LogP1.76
Rot. Bonds5

About 2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide

2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide (PubChem CID 107797867) has the molecular formula C12H11BrN4O and a molecular weight of 307.15 g/mol. Its IUPAC name is 2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide
PubChem CID107797867
Molecular FormulaC12H11BrN4O
Molecular Weight307.15 g/mol
Exact Mass306.01
IUPAC Name2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CNc1cc(Br)ccc1C#N
InChIInChI=1S/C12H11BrN4O/c13-10-3-2-9(7-15)11(6-10)17-8-12(18)16-5-1-4-14/h2-3,6,17H,1,5,8H2,(H,16,18)
InChIKeyJBWJKQLELITTJD-UHFFFAOYSA-N
XLogP1.76
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-cyanoanilino)-N-ethylacetamide
CID 114901468
2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide
CID 114902151
2-(5-bromo-2-cyanoanilino)-N-carbamoylacetamide
CID 107798022
N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide
CID 107789307
2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide
CID 107797820
3-(5-bromo-2-cyanoanilino)propanoic acid
CID 114900871
N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide
CID 28585854
2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
CID 107797925
2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide
CID 63334311
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide
CID 64919197
2-(2-aminoethylamino)-4-bromobenzonitrile;hydrochloride
CID 155894207

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide (CID 107797867) is 2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide is N#CCCNC(=O)CNc1cc(Br)ccc1C#N.
What is the InChIKey of 2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide?
The InChIKey is JBWJKQLELITTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O/c13-10-3-2-9(7-15)11(6-10)17-8-12(18)16-5-1-4-14/h2-3,6,17H,1,5,8H2,(H,16,18).
What are the key properties of 2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide?
2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide has a molecular weight of 307.15 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 107797867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).