N-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide

C12H12BrClN2O — CID 107797781

IUPACN-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C12H12BrClN2O/c1-12(2,7-14)11(17)16-10-5-9(13)4-3-8(10)6-15/h3-5H,7H2,1-2H3,(H,16,17)
InChIKeySWXLPTMPDONRGJ-UHFFFAOYSA-N
MW315.60 g/mol
LogP3.52
Rot. Bonds3

About N-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide

N-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide (PubChem CID 107797781) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is N-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide
PubChem CID107797781
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC NameN-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C12H12BrClN2O/c1-12(2,7-14)11(17)16-10-5-9(13)4-3-8(10)6-15/h3-5H,7H2,1-2H3,(H,16,17)
InChIKeySWXLPTMPDONRGJ-UHFFFAOYSA-N
XLogP3.52
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-cyanophenyl)-2-(ethylamino)-2-methylpropanamide
CID 107798144
3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide
CID 114167373
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
N-(5-bromo-2-cyanophenyl)-2-propylpentanamide
CID 107798334
N-(5-bromo-2-cyanophenyl)-2-methylsulfanylacetamide
CID 104880341
N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 64919411
4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 104880230
4-amino-N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 114285571
N-(5-bromo-2-cyanophenyl)-2-(3,4-dichlorophenyl)acetamide
CID 104880469
2-amino-N-(4-bromo-2-cyanophenyl)-2-methylpropanamide
CID 82707939
2-(5-bromo-2-cyanoanilino)-2-methylpropanamide
CID 114901722
3-amino-N-(5-bromo-2-cyanophenyl)-2-methylpropanamide
CID 107798264

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide?
The IUPAC name of N-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide (CID 107797781) is N-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide.
What is the SMILES notation for N-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide?
The canonical SMILES for N-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide is CC(C)(CCl)C(=O)Nc1cc(Br)ccc1C#N.
What is the InChIKey of N-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide?
The InChIKey is SWXLPTMPDONRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O/c1-12(2,7-14)11(17)16-10-5-9(13)4-3-8(10)6-15/h3-5H,7H2,1-2H3,(H,16,17).
What are the key properties of N-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide?
N-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide has a molecular weight of 315.60 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide is sourced from PubChem (CID 107797781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).